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PUBCHEM-ZINC05824884

 MMsINC code: MMs03402205
Type: Ionized
Formula: C16H17N2O3-
SMILES:   O=C(C\C(=N\C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])\C)C
InChI:   InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,15,17H,7-8H2,1-2H3,(H,20,21)/p-1/b18-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -2.62021  SlogP: 1.26887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169429  Sterimol/B1: 3.95969  Sterimol/B2: 4.0885  Sterimol/B3: 4.14432
  Sterimol/B4: 5.16322  Sterimol/L: 14.6669 
 
 Surface and Volume Properties
  Accessible surface: 517.486  Positive charged surface: 283.132  Negative charged surface: 231.523  Volume: 279.5
  Hydrophobic surface: 361.113  Hydrophilic surface: 156.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03402203
PUBCHEM-ZINC05824884