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AURORAFEINCHEMIE-ZINC03958433

 MMsINC code: MMs00459642
Type: Neutral
Formula: C15H15NO3
SMILES:   OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)CC
InChI:   InChI=1/C15H15NO3/c1-2-11(17)12-14(18)10-7-3-5-9-6-4-8-16(13(9)10)15(12)19/h3,5,7,18H,2,4,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.71899  SlogP: 2.22757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293098  Sterimol/B1: 2.71117  Sterimol/B2: 3.06033  Sterimol/B3: 4.35194
  Sterimol/B4: 5.4824  Sterimol/L: 13.3418 
 
 Surface and Volume Properties
  Accessible surface: 441.32  Positive charged surface: 308.698  Negative charged surface: 132.622  Volume: 240
  Hydrophobic surface: 344.988  Hydrophilic surface: 96.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.