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ASINEX-ZINC00350622

 MMsINC code: MMs00122502
Type: Neutral
Formula: C15H15NO4
SMILES:   O1C(=O)C(=CNc2ccccc2)C(OC12CCCC2)=O
InChI:   InChI=1/C15H15NO4/c17-13-12(10-16-11-6-2-1-3-7-11)14(18)20-15(19-13)8-4-5-9-15/h1-3,6-7,10,16H,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -3.44056  SlogP: 2.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395582  Sterimol/B1: 3.26499  Sterimol/B2: 3.60421  Sterimol/B3: 3.90014
  Sterimol/B4: 4.42148  Sterimol/L: 16.3849 
 
 Surface and Volume Properties
  Accessible surface: 494.678  Positive charged surface: 274.22  Negative charged surface: 220.458  Volume: 251.125
  Hydrophobic surface: 392.391  Hydrophilic surface: 102.287
 
 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: no related molecules available.