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IBS-ZINC04722737

 MMsINC code: MMs01889372
Type: Neutral
Formula: C16H11ClN2O4
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C(/C(=O)NC)\C#N
InChI:   InChI=1/C16H11ClN2O4/c1-19-15(20)10(8-18)6-11-3-5-14(23-11)9-2-4-13(17)12(7-9)16(21)22/h2-7H,1H3,(H,19,20)(H,21,22)/b10-6+

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Potential Energy
Epot(MMFF94)=47.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.727 g/mol  logS: -5.27423  SlogP: 2.95118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303541  Sterimol/B1: 2.37483  Sterimol/B2: 2.37556  Sterimol/B3: 4.40516
  Sterimol/B4: 6.89844  Sterimol/L: 16.7111 
 
 Surface and Volume Properties
  Accessible surface: 540.271  Positive charged surface: 298.312  Negative charged surface: 241.96  Volume: 285.25
  Hydrophobic surface: 360.406  Hydrophilic surface: 179.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01889373
IBS-ZINC04722737