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PUBCHEM-ZINC00451465

 MMsINC code: MMs02686335
Type: Neutral
Formula: C14H16O2
SMILES:   OC(=O)C1C2CCCC1C2c1ccccc1
InChI:   InChI=1/C14H16O2/c15-14(16)13-10-7-4-8-11(13)12(10)9-5-2-1-3-6-9/h1-3,5-6,10-13H,4,7-8H2,(H,15,16)/t10-,11+,12+,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.28 g/mol  logS: -3.35624  SlogP: 2.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209379  Sterimol/B1: 3.46394  Sterimol/B2: 3.59231  Sterimol/B3: 3.86081
  Sterimol/B4: 4.41329  Sterimol/L: 12.0134 
 
 Surface and Volume Properties
  Accessible surface: 396.786  Positive charged surface: 190.621  Negative charged surface: 131.263  Volume: 212.75
  Hydrophobic surface: 319.362  Hydrophilic surface: 77.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02686336
PUBCHEM-ZINC00451465