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APOLLO-ZINC03246533

 MMsINC code: MMs00056052
Type: Ionized
Formula: C10H5ClNO2-
SMILES:   Clc1ccc(cc1)\C=C(/C#N)\C(=O)[O-]
InChI:   InChI=1/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/p-1/b8-5+

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Potential Energy
Epot(MMFF94)=21.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.608 g/mol  logS: -3.2418  SlogP: 0.996884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842597  Sterimol/B1: 2.097  Sterimol/B2: 3.11388  Sterimol/B3: 4.36652
  Sterimol/B4: 4.66629  Sterimol/L: 13.0767 
 
 Surface and Volume Properties
  Accessible surface: 384.264  Positive charged surface: 135.631  Negative charged surface: 248.633  Volume: 180.25
  Hydrophobic surface: 231.503  Hydrophilic surface: 152.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00056051
APOLLO-ZINC03246533