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PUBCHEM-ZINC04556628

 MMsINC code: MMs03133576
Type: Neutral
Formula: C20H26O3
SMILES:   o1c2C=CC3(C4C5(CC(O)(C(C5)CC4)CO)CCC3c2cc1)C
InChI:   InChI=1/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15+,17+,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.86882  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15468  Sterimol/B1: 2.07947  Sterimol/B2: 4.35349  Sterimol/B3: 4.84532
  Sterimol/B4: 5.51281  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 497.669  Positive charged surface: 334.628  Negative charged surface: 163.04  Volume: 305.625
  Hydrophobic surface: 380.647  Hydrophilic surface: 117.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.