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ASINEX-ZINC02254157

 MMsINC code: MMs00266406
Type: Neutral
Formula: C14H16N2O5
SMILES:   o1cccc1CNC(CC(O)=O)C(=O)NCc1occc1
InChI:   InChI=1/C14H16N2O5/c17-13(18)7-12(15-8-10-3-1-5-20-10)14(19)16-9-11-4-2-6-21-11/h1-6,12,15H,7-9H2,(H,16,19)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -2.44675  SlogP: 1.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557211  Sterimol/B1: 2.8811  Sterimol/B2: 3.00633  Sterimol/B3: 3.69537
  Sterimol/B4: 6.62361  Sterimol/L: 16.9212 
 
 Surface and Volume Properties
  Accessible surface: 546.867  Positive charged surface: 298.88  Negative charged surface: 247.987  Volume: 267.25
  Hydrophobic surface: 386.236  Hydrophilic surface: 160.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00266407
ASINEX-ZINC02254157