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IBS-ZINC04085660

 MMsINC code: MMs01879692
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C(NC(=O)c1cc2c([nH]cc2)cc1)CC(C)C
InChI:   InChI=1/C15H18N2O3/c1-9(2)7-13(15(19)20)17-14(18)11-3-4-12-10(8-11)5-6-16-12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.37617  SlogP: 2.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996564  Sterimol/B1: 2.1038  Sterimol/B2: 3.7865  Sterimol/B3: 5.25586
  Sterimol/B4: 5.99986  Sterimol/L: 15.2707 
 
 Surface and Volume Properties
  Accessible surface: 522.658  Positive charged surface: 300.523  Negative charged surface: 216.676  Volume: 264.125
  Hydrophobic surface: 310.336  Hydrophilic surface: 212.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01879693
IBS-ZINC04085660