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NCID-ZINC01697824

 MMsINC code: MMs02328280
Type: Neutral
Formula: C12H14O2
SMILES:   OC(=O)c1ccc(cc1)CC1CCC1
InChI:   InChI=1/C12H14O2/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -3.78704  SlogP: 2.72737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073683  Sterimol/B1: 2.44747  Sterimol/B2: 3.1606  Sterimol/B3: 3.47525
  Sterimol/B4: 4.92814  Sterimol/L: 13.3081 
 
 Surface and Volume Properties
  Accessible surface: 404.251  Positive charged surface: 139.74  Negative charged surface: 109.09  Volume: 196.75
  Hydrophobic surface: 309.883  Hydrophilic surface: 94.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02328281
NCID-ZINC01697824