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NCID-ZINC04916988

 MMsINC code: MMs02415979
Type: Neutral
Formula: C20H28O3
SMILES:   O(C)c1cc2CCC3C4CC(O)(C)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.55362  SlogP: 3.27307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776841  Sterimol/B1: 1.98264  Sterimol/B2: 3.63869  Sterimol/B3: 4.9014
  Sterimol/B4: 5.62198  Sterimol/L: 16.7786 
 
 Surface and Volume Properties
  Accessible surface: 534.557  Positive charged surface: 401.926  Negative charged surface: 132.631  Volume: 318.25
  Hydrophobic surface: 420.813  Hydrophilic surface: 113.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.