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CHEMBLOCK-ZINC00083207

 MMsINC code: MMs00495018
Type: Neutral
Formula: C15H17NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1
InChI:   InChI=1/C15H17NO3/c17-14(12-9-5-2-6-10-12)16-13(15(18)19)11-7-3-1-4-8-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -3.56615  SlogP: 2.7192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371859  Sterimol/B1: 2.90473  Sterimol/B2: 3.21423  Sterimol/B3: 3.41962
  Sterimol/B4: 6.36617  Sterimol/L: 14.4294 
 
 Surface and Volume Properties
  Accessible surface: 483.728  Positive charged surface: 293.109  Negative charged surface: 190.618  Volume: 252.125
  Hydrophobic surface: 376.955  Hydrophilic surface: 106.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00495019
CHEMBLOCK-ZINC00083207