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NCID-ZINC01679122

 MMsINC code: MMs02313733
Type: Ionized
Formula: C17H15N2O4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C17H16N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-5,8,11-14H,6-7H2,(H,19,20)(H,21,22)/p-1/t11-,12+,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=66.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.317 g/mol  logS: -2.78862  SlogP: 0.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768486  Sterimol/B1: 2.53519  Sterimol/B2: 3.34392  Sterimol/B3: 4.42446
  Sterimol/B4: 7.27861  Sterimol/L: 14.7443 
 
 Surface and Volume Properties
  Accessible surface: 518.277  Positive charged surface: 311.536  Negative charged surface: 201.896  Volume: 280.25
  Hydrophobic surface: 378.542  Hydrophilic surface: 139.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02313732
NCID-ZINC01679122