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NCID-ZINC05492569

 MMsINC code: MMs02466048
Type: Neutral
Formula: C18H26O4
SMILES:   O1C2C=C3C4(OC4CC4CC(O)CCC34C)C(O)C12C(C)C
InChI:   InChI=1/C18H26O4/c1-9(2)17-14(21-17)8-12-16(3)5-4-11(19)6-10(16)7-13-18(12,22-13)15(17)20/h8-11,13-15,19-20H,4-7H2,1-3H3/t10-,11+,13-,14+,15-,16-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=123.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.402 g/mol  logS: -2.61621  SlogP: 1.7895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111451  Sterimol/B1: 2.94255  Sterimol/B2: 3.6145  Sterimol/B3: 3.97747
  Sterimol/B4: 5.69535  Sterimol/L: 14.4151 
 
 Surface and Volume Properties
  Accessible surface: 492.094  Positive charged surface: 352.184  Negative charged surface: 139.91  Volume: 295
  Hydrophobic surface: 346.074  Hydrophilic surface: 146.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.