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AURORAFEINCHEMIE-ZINC00184615

 MMsINC code: MMs00446167
Type: Ionized
Formula: C16H14NO3-
SMILES:   O=C(C1CC=CCC1C(=O)[O-])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/p-1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.292 g/mol  logS: -2.16744  SlogP: 1.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126475  Sterimol/B1: 2.49209  Sterimol/B2: 4.02184  Sterimol/B3: 4.18325
  Sterimol/B4: 6.61237  Sterimol/L: 13.4297 
 
 Surface and Volume Properties
  Accessible surface: 470.322  Positive charged surface: 260.523  Negative charged surface: 204.026  Volume: 255.375
  Hydrophobic surface: 321.995  Hydrophilic surface: 148.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00446166
AURORAFEINCHEMIE-ZINC00184615