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ENAMINE-ZINC06051841

 MMsINC code: MMs01651646
Type: Neutral
Formula: C10H5Cl2NO2
SMILES:   Clc1cc(ccc1Cl)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C10H5Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+

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Potential Energy
Epot(MMFF94)=38.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.061 g/mol  logS: -3.71564  SlogP: 2.98498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031724  Sterimol/B1: 2.50376  Sterimol/B2: 2.90234  Sterimol/B3: 2.98289
  Sterimol/B4: 6.2967  Sterimol/L: 13.3797 
 
 Surface and Volume Properties
  Accessible surface: 407.588  Positive charged surface: 144.138  Negative charged surface: 263.45  Volume: 194.875
  Hydrophobic surface: 253.252  Hydrophilic surface: 154.336
 
 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


MMs01651647
ENAMINE-ZINC06051841