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PUBCHEM-ZINC03815485

 MMsINC code: MMs03077178
Type: Ionized
Formula: C17H15N2O3-
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\c1[nH]cc(C)c1CCC(=O)[O-]
InChI:   InChI=1/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/p-1/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.318 g/mol  logS: -2.92253  SlogP: 1.49829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027532  Sterimol/B1: 2.507  Sterimol/B2: 3.44909  Sterimol/B3: 3.66615
  Sterimol/B4: 7.26688  Sterimol/L: 14.4727 
 
 Surface and Volume Properties
  Accessible surface: 529.853  Positive charged surface: 282.334  Negative charged surface: 247.519  Volume: 278.875
  Hydrophobic surface: 336.277  Hydrophilic surface: 193.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03077177
PUBCHEM-ZINC03815485