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ENAMINE-ZINC02662504

 MMsINC code: MMs01283191
Type: Neutral
Formula: C17H17NO5
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C17H17NO5/c1-9-13-7-12(20-4)5-6-15(13)22-16(9)17(19)21-8-14-10(2)18-23-11(14)3/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -4.61674  SlogP: 3.97806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963922  Sterimol/B1: 1.969  Sterimol/B2: 4.5085  Sterimol/B3: 4.69425
  Sterimol/B4: 7.27091  Sterimol/L: 17.2307 
 
 Surface and Volume Properties
  Accessible surface: 580.434  Positive charged surface: 358.421  Negative charged surface: 216.085  Volume: 296
  Hydrophobic surface: 498.939  Hydrophilic surface: 81.495
 
 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.