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NCID-ZINC05606717

 MMsINC code: MMs02479805
Type: Neutral
Formula: C16H32O4
SMILES:   O(C)C1C(C(C(O)CCC(C)C)C)C(O)(CCC1O)C
InChI:   InChI=1/C16H32O4/c1-10(2)6-7-12(17)11(3)14-15(20-5)13(18)8-9-16(14,4)19/h10-15,17-19H,6-9H2,1-5H3/t11-,12+,13+,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.428 g/mol  logS: -2.55966  SlogP: 1.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128094  Sterimol/B1: 3.09857  Sterimol/B2: 4.2228  Sterimol/B3: 4.48512
  Sterimol/B4: 5.18093  Sterimol/L: 14.9176 
 
 Surface and Volume Properties
  Accessible surface: 532.241  Positive charged surface: 416.64  Negative charged surface: 115.601  Volume: 304.125
  Hydrophobic surface: 364.938  Hydrophilic surface: 167.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.