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MAYBRIDGE-ZINC02145468

 MMsINC code: MMs02158466
Type: Neutral
Formula: C15H19NO4
SMILES:   O(C(=O)C\C(=C/Nc1ccccc1)\C(OCC)=O)CC
InChI:   InChI=1/C15H19NO4/c1-3-19-14(17)10-12(15(18)20-4-2)11-16-13-8-6-5-7-9-13/h5-9,11,16H,3-4,10H2,1-2H3/b12-11-

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Potential Energy
Epot(MMFF94)=50.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.81618  SlogP: 2.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419928  Sterimol/B1: 2.30623  Sterimol/B2: 2.61818  Sterimol/B3: 3.51789
  Sterimol/B4: 9.71525  Sterimol/L: 15.6474 
 
 Surface and Volume Properties
  Accessible surface: 563.443  Positive charged surface: 370.377  Negative charged surface: 193.066  Volume: 273.125
  Hydrophobic surface: 455.809  Hydrophilic surface: 107.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02158467
MAYBRIDGE-ZINC02145468