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IBS-ZINC02130161

 MMsINC code: MMs01792576
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)CO)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -9.55494  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161459  Sterimol/B1: 2.20043  Sterimol/B2: 4.02409  Sterimol/B3: 4.61328
  Sterimol/B4: 7.85872  Sterimol/L: 15.5325 
 
 Surface and Volume Properties
  Accessible surface: 640.637  Positive charged surface: 462.545  Negative charged surface: 178.091  Volume: 471.5
  Hydrophobic surface: 471.849  Hydrophilic surface: 168.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.