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PUBCHEM-ZINC05825922

 MMsINC code: MMs03402878
Type: Neutral
Formula: C19H21NO5
SMILES:   O1CCCC1CN1C(C)=C(C(OC)=O)\C(=C\c2ccccc2O)\C1=O
InChI:   InChI=1/C19H21NO5/c1-12-17(19(23)24-2)15(10-13-6-3-4-8-16(13)21)18(22)20(12)11-14-7-5-9-25-14/h3-4,6,8,10,14,21H,5,7,9,11H2,1-2H3/b15-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=116.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.41883  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914682  Sterimol/B1: 2.48122  Sterimol/B2: 2.82439  Sterimol/B3: 5.2343
  Sterimol/B4: 7.41792  Sterimol/L: 15.8375 
 
 Surface and Volume Properties
  Accessible surface: 566.949  Positive charged surface: 394.253  Negative charged surface: 172.696  Volume: 322.625
  Hydrophobic surface: 460.691  Hydrophilic surface: 106.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.