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PUBCHEM-ZINC03875025

 MMsINC code: MMs03082739
Type: Neutral
Formula: C17H16N2O3
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)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -2.66208  SlogP: 2.83299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573399  Sterimol/B1: 2.49442  Sterimol/B2: 3.34347  Sterimol/B3: 3.35555
  Sterimol/B4: 8.34526  Sterimol/L: 14.774 
 
 Surface and Volume Properties
  Accessible surface: 529.364  Positive charged surface: 309.842  Negative charged surface: 219.521  Volume: 279.375
  Hydrophobic surface: 317.125  Hydrophilic surface: 212.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03082740
PUBCHEM-ZINC03875025