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NANOSIN-ZINC04425232

 MMsINC code: MMs02206895
Type: Neutral
Formula: C14H22O8
SMILES:   O(C(C)C)C(=O)C(OC(=O)C)C(OC(=O)C)C(OC(C)C)=O
InChI:   InChI=1/C14H22O8/c1-7(2)19-13(17)11(21-9(5)15)12(22-10(6)16)14(18)20-8(3)4/h7-8,11-12H,1-6H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.322 g/mol  logS: -2.54678  SlogP: 0.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238374  Sterimol/B1: 2.07773  Sterimol/B2: 4.99422  Sterimol/B3: 6.50379
  Sterimol/B4: 6.90496  Sterimol/L: 14.2402 
 
 Surface and Volume Properties
  Accessible surface: 587.085  Positive charged surface: 361.987  Negative charged surface: 225.097  Volume: 296.375
  Hydrophobic surface: 403.492  Hydrophilic surface: 183.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.