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PUBCHEM-ZINC02496982

 MMsINC code: MMs02889646
Type: Neutral
Formula: C17H22O2
SMILES:   O1C(C2CC(CC=C2C)C1(C)C)c1ccc(O)cc1
InChI:   InChI=1/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -2.84395  SlogP: 4.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202692  Sterimol/B1: 2.40725  Sterimol/B2: 2.77747  Sterimol/B3: 4.72639
  Sterimol/B4: 7.36574  Sterimol/L: 12.8328 
 
 Surface and Volume Properties
  Accessible surface: 454.345  Positive charged surface: 309.404  Negative charged surface: 144.941  Volume: 261.75
  Hydrophobic surface: 359.161  Hydrophilic surface: 95.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.