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NCID-ZINC01735251

 MMsINC code: MMs02357345
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1ccc(-n2ncc3CC(CCc23)C(O)=O)cc1
InChI:   InChI=1/C14H13ClN2O2/c15-11-2-4-12(5-3-11)17-13-6-1-9(14(18)19)7-10(13)8-16-17/h2-5,8-9H,1,6-7H2,(H,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.723 g/mol  logS: -2.59899  SlogP: 2.71514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052786  Sterimol/B1: 2.70874  Sterimol/B2: 3.35782  Sterimol/B3: 3.91624
  Sterimol/B4: 4.90346  Sterimol/L: 15.8438 
 
 Surface and Volume Properties
  Accessible surface: 478.423  Positive charged surface: 267.711  Negative charged surface: 210.712  Volume: 246.375
  Hydrophobic surface: 366.735  Hydrophilic surface: 111.688
 
 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


MMs02357346
NCID-ZINC01735251