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ENAMINE-ZINC01576208

 MMsINC code: MMs01242777
Type: Tautomer
Formula: C13H17NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)C(CC)C
InChI:   InChI=1/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.77282  SlogP: 1.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127635  Sterimol/B1: 2.35744  Sterimol/B2: 2.67444  Sterimol/B3: 4.33839
  Sterimol/B4: 7.40851  Sterimol/L: 13.1153 
 
 Surface and Volume Properties
  Accessible surface: 463.044  Positive charged surface: 264.645  Negative charged surface: 198.399  Volume: 234.75
  Hydrophobic surface: 313.751  Hydrophilic surface: 149.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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MMs01242776
ENAMINE-ZINC01576208