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NCID-ZINC06017960

 MMsINC code: MMs02517302
Type: Neutral
Formula: C16H26O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2)C)C
InChI:   InChI=1/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10+,11-,12-,13-,14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=115.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.377 g/mol  logS: -1.16426  SlogP: -0.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858219  Sterimol/B1: 2.47294  Sterimol/B2: 3.30514  Sterimol/B3: 3.42362
  Sterimol/B4: 8.61854  Sterimol/L: 13.1515 
 
 Surface and Volume Properties
  Accessible surface: 539.098  Positive charged surface: 425.244  Negative charged surface: 113.854  Volume: 305.25
  Hydrophobic surface: 369.582  Hydrophilic surface: 169.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.