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IBS-ZINC04816198

 MMsINC code: MMs01898243
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4434 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: 0.049562  Sterimol/B1: 2.51611  Sterimol/B2: 3.07022  Sterimol/B3: 4.44212
  Sterimol/B4: 5.54716  Sterimol/L: 16.8689 
 
 Surface and Volume Properties
  Accessible surface: 537.268  Positive charged surface: 339.023  Negative charged surface: 198.245  Volume: 286
  Hydrophobic surface: 399.283  Hydrophilic surface: 137.985
 
 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:


MMs01898242
IBS-ZINC04816198