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IBS-ZINC04816199

 MMsINC code: MMs01898245
Type: Ionized
Formula: C17H17N2O3-
SMILES:   O=C(CC(n1ccnc1)C(=O)[O-])c1cc2CCCCc2cc1
InChI:   InChI=1/C17H18N2O3/c20-16(10-15(17(21)22)19-8-7-18-11-19)14-6-5-12-3-1-2-4-13(12)9-14/h5-9,11,15H,1-4,10H2,(H,21,22)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=39.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.334 g/mol  logS: -3.99681  SlogP: 1.42134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489209  Sterimol/B1: 2.67879  Sterimol/B2: 3.04998  Sterimol/B3: 4.29466
  Sterimol/B4: 5.67621  Sterimol/L: 16.9126 
 
 Surface and Volume Properties
  Accessible surface: 536.443  Positive charged surface: 338.028  Negative charged surface: 198.415  Volume: 285.875
  Hydrophobic surface: 397.743  Hydrophilic surface: 138.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01898244
IBS-ZINC04816199