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ENAMINE-ZINC03519178

 MMsINC code: MMs01487864
Type: Neutral
Formula: C16H13ClN2O3
SMILES:   Clc1ccccc1OCCOC(=O)c1[nH]nc2c1cccc2
InChI:   InChI=1/C16H13ClN2O3/c17-12-6-2-4-8-14(12)21-9-10-22-16(20)15-11-5-1-3-7-13(11)18-19-15/h1-8H,9-10H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.744 g/mol  logS: -4.78126  SlogP: 3.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348955  Sterimol/B1: 3.56596  Sterimol/B2: 3.7217  Sterimol/B3: 3.77202
  Sterimol/B4: 4.57106  Sterimol/L: 17.9442 
 
 Surface and Volume Properties
  Accessible surface: 555.928  Positive charged surface: 291.941  Negative charged surface: 258.395  Volume: 281.875
  Hydrophobic surface: 452.431  Hydrophilic surface: 103.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.