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NCID-ZINC05853320

 MMsINC code: MMs02508287
Type: Neutral
Formula: C19H22O5
SMILES:   O1\C(\C2OC2C12OCC(OC(=O)CC(C)C)CC2)=C\C#CC#CC
InChI:   InChI=1/C19H22O5/c1-4-5-6-7-8-15-17-18(23-17)19(24-15)10-9-14(12-21-19)22-16(20)11-13(2)3/h8,13-14,17-18H,9-12H2,1-3H3/b15-8+/t14-,17-,18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -5.1991  SlogP: 2.15922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383051  Sterimol/B1: 2.34785  Sterimol/B2: 3.37501  Sterimol/B3: 3.99463
  Sterimol/B4: 7.96794  Sterimol/L: 20.794 
 
 Surface and Volume Properties
  Accessible surface: 650.028  Positive charged surface: 388.093  Negative charged surface: 211.376  Volume: 329.125
  Hydrophobic surface: 520.145  Hydrophilic surface: 129.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.