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NCID-ZINC05249428

 MMsINC code: MMs02450594
Type: Neutral
Formula: C19H22O5
SMILES:   O1C23C(C(CC=C2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
InChI:   InChI=1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12+,13+,16-,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=122.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -1.73528  SlogP: 2.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258971  Sterimol/B1: 2.46961  Sterimol/B2: 4.98956  Sterimol/B3: 5.06363
  Sterimol/B4: 6.02967  Sterimol/L: 12.9289 
 
 Surface and Volume Properties
  Accessible surface: 490.394  Positive charged surface: 301.856  Negative charged surface: 188.537  Volume: 301.25
  Hydrophobic surface: 264.915  Hydrophilic surface: 225.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02450595
NCID-ZINC05249428