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NCID-ZINC01594467

 MMsINC code: MMs02248806
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(OC)C(O)CCCCC)C
InChI:   InChI=1/C9H20O3/c1-4-5-6-7-8(10)9(11-2)12-3/h8-10H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -1.62865  SlogP: 1.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483678  Sterimol/B1: 2.57117  Sterimol/B2: 3.3816  Sterimol/B3: 3.92413
  Sterimol/B4: 4.4538  Sterimol/L: 14.388 
 
 Surface and Volume Properties
  Accessible surface: 434.572  Positive charged surface: 359.201  Negative charged surface: 75.3712  Volume: 194.875
  Hydrophobic surface: 352.585  Hydrophilic surface: 81.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.