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AURORAFEINCHEMIE-ZINC02622133

 MMsINC code: MMs00455176
Type: Neutral
Formula: C17H19NO3
SMILES:   OC(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C(C)C
InChI:   InChI=1/C17H19NO3/c1-11(2)16(17(20)21)18-15(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -4.19695  SlogP: 2.60767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974023  Sterimol/B1: 2.44058  Sterimol/B2: 4.4419  Sterimol/B3: 5.06004
  Sterimol/B4: 5.59317  Sterimol/L: 13.9675 
 
 Surface and Volume Properties
  Accessible surface: 517.59  Positive charged surface: 315.653  Negative charged surface: 193.988  Volume: 282
  Hydrophobic surface: 378.707  Hydrophilic surface: 138.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00455177
AURORAFEINCHEMIE-ZINC02622133