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VITASM-ZINC03069179

 MMsINC code: MMs03951782
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)C)Cc1ccccc1
InChI:   InChI=1/C17H23NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,18,19)(H,20,21)/t12-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.95806  SlogP: 2.62477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11799  Sterimol/B1: 3.14008  Sterimol/B2: 4.01168  Sterimol/B3: 4.9889
  Sterimol/B4: 5.33475  Sterimol/L: 14.3058 
 
 Surface and Volume Properties
  Accessible surface: 524.21  Positive charged surface: 349.928  Negative charged surface: 174.282  Volume: 292.875
  Hydrophobic surface: 410.924  Hydrophilic surface: 113.286
 
 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


MMs03951783
VITASM-ZINC03069179