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AURORAFEINCHEMIE-ZINC02551135

 MMsINC code: MMs00454068
Type: Neutral
Formula: C16H12Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1Oc1c(N)c(cc(C(OCC)=O)c1O)C#N
InChI:   InChI=1/C16H12Cl2N2O4/c1-2-23-16(22)10-5-8(7-19)13(20)15(14(10)21)24-12-4-3-9(17)6-11(12)18/h3-6,21H,2,20H2,1H3

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Potential Energy
Epot(MMFF94)=100.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.188 g/mol  logS: -5.05497  SlogP: 4.12188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959294  Sterimol/B1: 3.61739  Sterimol/B2: 3.86877  Sterimol/B3: 5.21526
  Sterimol/B4: 7.36109  Sterimol/L: 16.3149 
 
 Surface and Volume Properties
  Accessible surface: 584.779  Positive charged surface: 286.407  Negative charged surface: 298.372  Volume: 306.875
  Hydrophobic surface: 382.754  Hydrophilic surface: 202.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.