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NCID-ZINC01702351

 MMsINC code: MMs02331697
Type: Neutral
Formula: C13H14O2
SMILES:   OC(=O)c1ccccc1C1CCCC=C1
InChI:   InChI=1/C13H14O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -3.45779  SlogP: 3.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10504  Sterimol/B1: 2.54499  Sterimol/B2: 2.75494  Sterimol/B3: 3.67451
  Sterimol/B4: 7.21161  Sterimol/L: 11.6688 
 
 Surface and Volume Properties
  Accessible surface: 403.427  Positive charged surface: 261.729  Negative charged surface: 141.698  Volume: 204.625
  Hydrophobic surface: 302.95  Hydrophilic surface: 100.477
 
 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


MMs02331698
NCID-ZINC01702351