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ASINEX-ZINC02477707

 MMsINC code: MMs00272530
Type: Neutral
Formula: C10H12N2O3
SMILES:   o1cccc1CNC(=O)C(=O)NCC=C
InChI:   InChI=1/C10H12N2O3/c1-2-5-11-9(13)10(14)12-7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,11,13)(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.95138  SlogP: 0.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418526  Sterimol/B1: 2.83161  Sterimol/B2: 2.95476  Sterimol/B3: 3.64374
  Sterimol/B4: 3.93253  Sterimol/L: 15.8909 
 
 Surface and Volume Properties
  Accessible surface: 454.105  Positive charged surface: 256.48  Negative charged surface: 197.626  Volume: 199
  Hydrophobic surface: 268.023  Hydrophilic surface: 186.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.