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CHEMBRIDGE-ZINC00315410

MMsINC code: MMs00607432

Type: Neutral
Formula: C21H21NO3
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(C)C)=O
InChI:   InChI=1/C21H21NO3/c1-14(2)13-25-21(23)18-12-20(15-8-10-16(24-3)11-9-15)22-19-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.53146  SlogP: 4.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210371  Sterimol/B1: 2.38259  Sterimol/B2: 2.56788  Sterimol/B3: 3.70482
  Sterimol/B4: 11.3672  Sterimol/L: 15.5306 
 
 Surface and Volume Properties
  Accessible surface: 619.588  Positive charged surface: 390.364  Negative charged surface: 218.379  Volume: 337.5
  Hydrophobic surface: 520.19  Hydrophilic surface: 99.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.