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NCID-ZINC05759999

 MMsINC code: MMs02495807
Type: Neutral
Formula: C19H24O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)CC(C1C2C(=C)C(O)C1)=C
InChI:   InChI=1/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12-,13+,14-,15-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=120.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.396 g/mol  logS: -2.2458  SlogP: 2.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215403  Sterimol/B1: 2.71621  Sterimol/B2: 3.3886  Sterimol/B3: 5.91744
  Sterimol/B4: 7.27027  Sterimol/L: 13.6115 
 
 Surface and Volume Properties
  Accessible surface: 546.193  Positive charged surface: 332.831  Negative charged surface: 213.362  Volume: 319.125
  Hydrophobic surface: 311.508  Hydrophilic surface: 234.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.