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ENAMINE-ZINC03339825

 MMsINC code: MMs01382440
Type: Ionized
Formula: C17H10NO4-
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C(=O)[O-])\C1=O)c1ccccc1
InChI:   InChI=1/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-17(21)22-15(18-14)12-4-2-1-3-5-12/h1-10H,(H,19,20)/p-1/b14-10+

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Potential Energy
Epot(MMFF94)=71.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.27 g/mol  logS: -5.28686  SlogP: 1.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218511  Sterimol/B1: 2.77347  Sterimol/B2: 2.93638  Sterimol/B3: 3.63161
  Sterimol/B4: 3.71129  Sterimol/L: 18.1921 
 
 Surface and Volume Properties
  Accessible surface: 519.599  Positive charged surface: 250.979  Negative charged surface: 268.62  Volume: 265.5
  Hydrophobic surface: 357.852  Hydrophilic surface: 161.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01382439
ENAMINE-ZINC03339825