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PUBCHEM-ZINC05554649

 MMsINC code: MMs03305551
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C(Cc1ccccc1)(CCCC)CC
InChI:   InChI=1/C15H22O2/c1-3-5-11-15(4-2,14(16)17)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,16,17)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -3.76209  SlogP: 3.90027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945167  Sterimol/B1: 2.84053  Sterimol/B2: 4.10164  Sterimol/B3: 4.48674
  Sterimol/B4: 4.90034  Sterimol/L: 14.79 
 
 Surface and Volume Properties
  Accessible surface: 468.79  Positive charged surface: 296.557  Negative charged surface: 172.232  Volume: 252.625
  Hydrophobic surface: 366.112  Hydrophilic surface: 102.678
 
 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


MMs03305552
PUBCHEM-ZINC05554649