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PUBCHEM-ZINC05613693

 MMsINC code: MMs03324631
Type: Neutral
Formula: C19H22O2
SMILES:   OC(=O)c1c2CC(CCc2cc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -7.16928  SlogP: 4.68894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666033  Sterimol/B1: 2.0916  Sterimol/B2: 4.80488  Sterimol/B3: 4.87166
  Sterimol/B4: 5.13356  Sterimol/L: 14.8305 
 
 Surface and Volume Properties
  Accessible surface: 511.841  Positive charged surface: 301.828  Negative charged surface: 198.733  Volume: 290.75
  Hydrophobic surface: 381.549  Hydrophilic surface: 130.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03324632
PUBCHEM-ZINC05613693