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CHEMBRIDGE-ZINC01057766

MMsINC code: MMs00655267

Type: Neutral
Formula: C17H17NO3
SMILES:   o1cccc1CNC(=O)Cc1c2c(oc1)c(C)c(cc2)C
InChI:   InChI=1/C17H17NO3/c1-11-5-6-15-13(10-21-17(15)12(11)2)8-16(19)18-9-14-4-3-7-20-14/h3-7,10H,8-9H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -5.19167  SlogP: 3.76791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347669  Sterimol/B1: 2.50171  Sterimol/B2: 3.08973  Sterimol/B3: 3.5516
  Sterimol/B4: 6.74229  Sterimol/L: 17.1049 
 
 Surface and Volume Properties
  Accessible surface: 554.255  Positive charged surface: 316.23  Negative charged surface: 234.958  Volume: 278.75
  Hydrophobic surface: 484.943  Hydrophilic surface: 69.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.