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PUBCHEM-ZINC05554066

 MMsINC code: MMs03305442
Type: Neutral
Formula: C20H24O2
SMILES:   OC(=O)C(CCc1ccccc1)(CCCC)c1ccccc1
InChI:   InChI=1/C20H24O2/c1-2-3-15-20(19(21)22,18-12-8-5-9-13-18)16-14-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H,21,22)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -5.38233  SlogP: 4.83197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159577  Sterimol/B1: 2.37137  Sterimol/B2: 4.15738  Sterimol/B3: 4.65549
  Sterimol/B4: 8.87092  Sterimol/L: 14.9852 
 
 Surface and Volume Properties
  Accessible surface: 561.037  Positive charged surface: 345.202  Negative charged surface: 215.835  Volume: 314.375
  Hydrophobic surface: 476.619  Hydrophilic surface: 84.418
 
 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


MMs03305443
PUBCHEM-ZINC05554066