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ASINEX-ZINC01604367

 MMsINC code: MMs00255433
Type: Neutral
Formula: C11H15NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCC=C
InChI:   InChI=1/C11H15NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h2-4,8-9H,1,5-7H2,(H,12,13)(H,14,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=11.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -0.18664  SlogP: 0.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058215  Sterimol/B1: 2.3483  Sterimol/B2: 3.70022  Sterimol/B3: 4.77826
  Sterimol/B4: 5.13114  Sterimol/L: 13.1706 
 
 Surface and Volume Properties
  Accessible surface: 429.947  Positive charged surface: 278.81  Negative charged surface: 151.137  Volume: 205.125
  Hydrophobic surface: 231.399  Hydrophilic surface: 198.548
 
 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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Ions/Tautomers related molecules


MMs00255434
ASINEX-ZINC01604367