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PUBCHEM-ZINC02561822

 MMsINC code: MMs02901317
Type: Ionized
Formula: C17H10NO4-
SMILES:   O=C1c2c(cccc2)C(=O)C1=CNc1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H11NO4/c19-15-10-5-1-2-6-11(10)16(20)13(15)9-18-14-8-4-3-7-12(14)17(21)22/h1-9,18H,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=67.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.27 g/mol  logS: -4.24635  SlogP: 1.4251  Reactive groups: 1
 
 Topological Properties
  Globularity: 7.77391e-08  Sterimol/B1: 2.0977  Sterimol/B2: 2.09892  Sterimol/B3: 3.99542
  Sterimol/B4: 5.56112  Sterimol/L: 16.2514 
 
 Surface and Volume Properties
  Accessible surface: 500.035  Positive charged surface: 233.377  Negative charged surface: 266.659  Volume: 262.25
  Hydrophobic surface: 349.901  Hydrophilic surface: 150.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02901316
PUBCHEM-ZINC02561822