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PUBCHEM-ZINC05580049

 MMsINC code: MMs03313148
Type: Ionized
Formula: C17H17N2O3-
SMILES:   O1N2C(c3n(c4c(c3CC2)cccc4)C)C(C=CC1)C(=O)[O-]
InChI:   InChI=1/C17H18N2O3/c1-18-14-7-3-2-5-11(14)12-8-9-19-16(15(12)18)13(17(20)21)6-4-10-22-19/h2-7,13,16H,8-10H2,1H3,(H,20,21)/p-1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.334 g/mol  logS: -2.46208  SlogP: 1.39967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091581  Sterimol/B1: 2.1266  Sterimol/B2: 2.20874  Sterimol/B3: 5.32181
  Sterimol/B4: 7.11662  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 491.209  Positive charged surface: 318.898  Negative charged surface: 167.179  Volume: 281.5
  Hydrophobic surface: 388.781  Hydrophilic surface: 102.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03313147
PUBCHEM-ZINC05580049