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CHEMBRIDGE-ZINC05017923

 MMsINC code: MMs00827445
Type: Ionized
Formula: C16H12NO5-
SMILES:   O1C2C3C(C1(C=C2)C)C(=O)N(C3=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H13NO5/c1-16-7-6-10(22-16)11-12(16)14(19)17(13(11)18)9-4-2-8(3-5-9)15(20)21/h2-7,10-12H,1H3,(H,20,21)/p-1/t10-,11+,12+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=105.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.274 g/mol  logS: -3.03329  SlogP: -0.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041245  Sterimol/B1: 2.12648  Sterimol/B2: 2.85938  Sterimol/B3: 3.68854
  Sterimol/B4: 6.30853  Sterimol/L: 14.9169 
 
 Surface and Volume Properties
  Accessible surface: 488.629  Positive charged surface: 248.215  Negative charged surface: 240.414  Volume: 257.875
  Hydrophobic surface: 270.884  Hydrophilic surface: 217.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00827444
CHEMBRIDGE-ZINC05017923