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PUBCHEM-ZINC05765379

 MMsINC code: MMs03378967
Type: Neutral
Formula: C30H48O2
SMILES:   O=C1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C)(CO)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26+,27+,28-,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -8.63741  SlogP: 7.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133682  Sterimol/B1: 1.99074  Sterimol/B2: 4.52293  Sterimol/B3: 4.9948
  Sterimol/B4: 6.28883  Sterimol/L: 17.0319 
 
 Surface and Volume Properties
  Accessible surface: 645.904  Positive charged surface: 464.086  Negative charged surface: 181.818  Volume: 463.625
  Hydrophobic surface: 466.259  Hydrophilic surface: 179.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.