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PUBCHEM-ZINC02009007

 MMsINC code: MMs02847994
Type: Neutral
Formula: C16H24O2
SMILES:   OC(=O)CC(Cc1ccccc1)CCCC(C)C
InChI:   InChI=1/C16H24O2/c1-13(2)7-6-10-15(12-16(17)18)11-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,18)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.366 g/mol  logS: -4.90421  SlogP: 4.14627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925756  Sterimol/B1: 2.09466  Sterimol/B2: 3.48574  Sterimol/B3: 4.73361
  Sterimol/B4: 7.17298  Sterimol/L: 15.1206 
 
 Surface and Volume Properties
  Accessible surface: 525.989  Positive charged surface: 347.198  Negative charged surface: 178.791  Volume: 273.625
  Hydrophobic surface: 394.192  Hydrophilic surface: 131.797
 
 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


MMs02847995
PUBCHEM-ZINC02009007