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NCID-ZINC01735250

 MMsINC code: MMs02357343
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)C1CCc2n(ncc2C1)-c1ccccc1
InChI:   InChI=1/C14H14N2O2/c17-14(18)10-6-7-13-11(8-10)9-15-16(13)12-4-2-1-3-5-12/h1-5,9-10H,6-8H2,(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=51.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -1.8647  SlogP: 2.06174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538528  Sterimol/B1: 2.81363  Sterimol/B2: 3.07662  Sterimol/B3: 3.2494
  Sterimol/B4: 5.78997  Sterimol/L: 14.6845 
 
 Surface and Volume Properties
  Accessible surface: 451.695  Positive charged surface: 293.865  Negative charged surface: 157.83  Volume: 231.625
  Hydrophobic surface: 341.33  Hydrophilic surface: 110.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02357344
NCID-ZINC01735250