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NCID-ZINC05023958

 MMsINC code: MMs02429477
Type: Neutral
Formula: C29H44O4
SMILES:   O1C(C(O)C(C)C2CCC3C4C(CCC23C)C2(C(CC(O)CC2)=CC4)C)C(=CC1=O)C
(C)C
InChI:   InChI=1/C29H44O4/c1-16(2)21-15-25(31)33-27(21)26(32)17(3)22-8-9-23-20-7-6-18-14-19(30)10-12-28(18,4)24(20)11-13-29(22,23)5/h6,15-17,19-20,22-24,26-27,30,32H,7-14H2,1-5H3/t17-,19-,20+,22-,23-,24+,26+,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.667 g/mol  logS: -8.08752  SlogP: 5.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889386  Sterimol/B1: 2.87286  Sterimol/B2: 3.21568  Sterimol/B3: 5.44061
  Sterimol/B4: 7.46542  Sterimol/L: 18.4577 
 
 Surface and Volume Properties
  Accessible surface: 687.048  Positive charged surface: 469.074  Negative charged surface: 217.974  Volume: 466.125
  Hydrophobic surface: 464.662  Hydrophilic surface: 222.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.