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IBS-ZINC04728533

 MMsINC code: MMs01889445
Type: Neutral
Formula: C14H12N2O4
SMILES:   Oc1ccc(cc1)\C=C/1\C(=O)N(CC=C)C(=O)NC\1=O
InChI:   InChI=1/C14H12N2O4/c1-2-7-16-13(19)11(12(18)15-14(16)20)8-9-3-5-10(17)6-4-9/h2-6,8,17H,1,7H2,(H,15,18,20)/b11-8-

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Potential Energy
Epot(MMFF94)=23.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -2.83939  SlogP: 1.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656984  Sterimol/B1: 2.15709  Sterimol/B2: 2.60263  Sterimol/B3: 3.48222
  Sterimol/B4: 8.05202  Sterimol/L: 13.0612 
 
 Surface and Volume Properties
  Accessible surface: 477.746  Positive charged surface: 278.399  Negative charged surface: 199.347  Volume: 245.375
  Hydrophobic surface: 244.51  Hydrophilic surface: 233.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.