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PUBCHEM-ZINC05724400

 MMsINC code: MMs03359907
Type: Neutral
Formula: C19H17NO5
SMILES:   o1nc(C)c(c1-c1ccc(O)cc1O)-c1c2OCCCOc2ccc1
InChI:   InChI=1/C19H17NO5/c1-11-17(14-4-2-5-16-18(14)24-9-3-8-23-16)19(25-20-11)13-7-6-12(21)10-15(13)22/h2,4-7,10,21-22H,3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.89365  SlogP: 3.88952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360669  Sterimol/B1: 2.56431  Sterimol/B2: 3.95314  Sterimol/B3: 5.71132
  Sterimol/B4: 9.088  Sterimol/L: 11.8099 
 
 Surface and Volume Properties
  Accessible surface: 543.465  Positive charged surface: 354.24  Negative charged surface: 189.225  Volume: 306.875
  Hydrophobic surface: 407.031  Hydrophilic surface: 136.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.