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PUBCHEM-ZINC02132153

 MMsINC code: MMs02874412
Type: Ionized
Formula: C16H15N2O5-
SMILES:   O(CC(=O)NNC(=O)CCC(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H16N2O5/c19-14(7-8-16(21)22)17-18-15(20)10-23-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,17,19)(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=63.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.305 g/mol  logS: -3.79033  SlogP: -0.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428102  Sterimol/B1: 2.38322  Sterimol/B2: 2.38891  Sterimol/B3: 3.91658
  Sterimol/B4: 4.38833  Sterimol/L: 21.3911 
 
 Surface and Volume Properties
  Accessible surface: 580.825  Positive charged surface: 307.906  Negative charged surface: 261.847  Volume: 288.375
  Hydrophobic surface: 362.857  Hydrophilic surface: 217.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02874411
PUBCHEM-ZINC02132153