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PUBCHEM-ZINC04776691

 MMsINC code: MMs03169810
Type: Neutral
Formula: C17H18N2O3
SMILES:   OC(=O)c1ccc(NC(=O)Nc2c(cccc2C)CC)cc1
InChI:   InChI=1/C17H18N2O3/c1-3-12-6-4-5-11(2)15(12)19-17(22)18-14-9-7-13(8-10-14)16(20)21/h4-10H,3H2,1-2H3,(H,20,21)(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.05761  SlogP: 3.89959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490853  Sterimol/B1: 2.36422  Sterimol/B2: 2.56647  Sterimol/B3: 4.04201
  Sterimol/B4: 7.46088  Sterimol/L: 15.8422 
 
 Surface and Volume Properties
  Accessible surface: 534.966  Positive charged surface: 314.368  Negative charged surface: 220.598  Volume: 286.625
  Hydrophobic surface: 375.372  Hydrophilic surface: 159.594
 
 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


MMs03169811
PUBCHEM-ZINC04776691