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NCID-ZINC04934042

 MMsINC code: MMs02416909
Type: Neutral
Formula: C27H42O4
SMILES:   OC1CC2=CCC3C4CC(=O)C(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -4.71211  SlogP: 4.7191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108753  Sterimol/B1: 2.69992  Sterimol/B2: 3.23995  Sterimol/B3: 5.44712
  Sterimol/B4: 8.98081  Sterimol/L: 17.4787 
 
 Surface and Volume Properties
  Accessible surface: 672.389  Positive charged surface: 486.321  Negative charged surface: 186.068  Volume: 436.875
  Hydrophobic surface: 455.04  Hydrophilic surface: 217.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.