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ASINEX-ZINC01604366

 MMsINC code: MMs00255431
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-/m1/s1

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Potential Energy
Epot(MMFF94)=11.282 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: 0.0618126  Sterimol/B1: 2.63323  Sterimol/B2: 3.32662  Sterimol/B3: 4.427
  Sterimol/B4: 5.4513  Sterimol/L: 13.0154 
 
 Surface and Volume Properties
  Accessible surface: 429.639  Positive charged surface: 279.509  Negative charged surface: 150.13  Volume: 205.875
  Hydrophobic surface: 231.353  Hydrophilic surface: 198.286
 
 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


MMs00255432
ASINEX-ZINC01604366