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PUBCHEM-ZINC02833429

 MMsINC code: MMs02933515
Type: Ionized
Formula: C16H9ClNO5-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C\1/C(NOC/1=O)=C
InChI:   InChI=1/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7,18H,1H2,(H,19,20)/p-1/b11-7-

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Potential Energy
Epot(MMFF94)=70.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.703 g/mol  logS: -5.80082  SlogP: 1.922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067964  Sterimol/B1: 2.57787  Sterimol/B2: 4.7586  Sterimol/B3: 4.79589
  Sterimol/B4: 5.61119  Sterimol/L: 15.9534 
 
 Surface and Volume Properties
  Accessible surface: 534.402  Positive charged surface: 221.152  Negative charged surface: 313.25  Volume: 277.375
  Hydrophobic surface: 337.053  Hydrophilic surface: 197.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02933514
PUBCHEM-ZINC02833429