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NCID-ZINC01690951

 MMsINC code: MMs02323133
Type: Neutral
Formula: C7H16O4
SMILES:   O(CC(O)C)CCOCCO
InChI:   InChI=1/C7H16O4/c1-7(9)6-11-5-4-10-3-2-8/h7-9H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.201 g/mol  logS: 0.20205  SlogP: -0.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106254  Sterimol/B1: 2.28552  Sterimol/B2: 2.99787  Sterimol/B3: 3.31326
  Sterimol/B4: 5.92772  Sterimol/L: 11.6883 
 
 Surface and Volume Properties
  Accessible surface: 407.569  Positive charged surface: 344.231  Negative charged surface: 63.3386  Volume: 167.75
  Hydrophobic surface: 280.896  Hydrophilic surface: 126.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.