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IBS-ZINC00545042

 MMsINC code: MMs01752151
Type: Neutral
Formula: C14H14N2O2
SMILES:   Oc1ccccc1C=1NC(=O)C=2CCCCC=2N=1
InChI:   InChI=1/C14H14N2O2/c17-12-8-4-2-6-10(12)13-15-11-7-3-1-5-9(11)14(18)16-13/h2,4,6,8,17H,1,3,5,7H2,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=36.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.01061  SlogP: 2.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239509  Sterimol/B1: 2.91192  Sterimol/B2: 2.95884  Sterimol/B3: 3.92962
  Sterimol/B4: 4.91507  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 443.303  Positive charged surface: 289.439  Negative charged surface: 153.864  Volume: 228.875
  Hydrophobic surface: 339.536  Hydrophilic surface: 103.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.