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ENAMINE-ZINC03258127

 MMsINC code: MMs01334883
Type: Neutral
Formula: C15H15NO3
SMILES:   O1CCCC1COC(=O)/C(=C/c1ccccc1)/C#N
InChI:   InChI=1/C15H15NO3/c16-10-13(9-12-5-2-1-3-6-12)15(17)19-11-14-7-4-8-18-14/h1-3,5-6,9,14H,4,7-8,11H2/b13-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -3.35441  SlogP: 2.31578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306689  Sterimol/B1: 3.20105  Sterimol/B2: 3.42547  Sterimol/B3: 3.48782
  Sterimol/B4: 4.64354  Sterimol/L: 16.8647 
 
 Surface and Volume Properties
  Accessible surface: 513.332  Positive charged surface: 322.718  Negative charged surface: 190.614  Volume: 253.125
  Hydrophobic surface: 405.186  Hydrophilic surface: 108.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.