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NCID-ZINC04896071

 MMsINC code: MMs02413200
Type: Neutral
Formula: C15H22O3
SMILES:   OC1(C)C2(CC2)C(=C2C(=CC(C)(C)C2O)C1O)C
InChI:   InChI=1/C15H22O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,11-12,16-18H,5-6H2,1-4H3/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -1.43791  SlogP: 1.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185299  Sterimol/B1: 1.969  Sterimol/B2: 3.69203  Sterimol/B3: 3.74769
  Sterimol/B4: 6.92311  Sterimol/L: 11.3085 
 
 Surface and Volume Properties
  Accessible surface: 453.672  Positive charged surface: 314.425  Negative charged surface: 139.247  Volume: 255.125
  Hydrophobic surface: 265.565  Hydrophilic surface: 188.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.