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PUBCHEM-ZINC04102399

 MMsINC code: MMs03091864
Type: Neutral
Formula: C17H19NO4
SMILES:   O1c2c(OC1)cc1c(c2)C(O)N2C3CC(OC)C=CC13CC2
InChI:   InChI=1/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.17229  SlogP: 1.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187222  Sterimol/B1: 2.35849  Sterimol/B2: 2.7744  Sterimol/B3: 5.43328
  Sterimol/B4: 6.36561  Sterimol/L: 14.1959 
 
 Surface and Volume Properties
  Accessible surface: 492.691  Positive charged surface: 378.879  Negative charged surface: 113.811  Volume: 278.5
  Hydrophobic surface: 369.56  Hydrophilic surface: 123.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.