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NCID-ZINC05742495

 MMsINC code: MMs02493493
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(C(O)C)CC)CCCC
InChI:   InChI=1/C10H22O2/c1-4-6-7-10(12)9(5-2)8(3)11/h8-12H,4-7H2,1-3H3/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.99085  SlogP: 1.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144224  Sterimol/B1: 2.8826  Sterimol/B2: 3.99752  Sterimol/B3: 4.01938
  Sterimol/B4: 4.96775  Sterimol/L: 12.3199 
 
 Surface and Volume Properties
  Accessible surface: 409.282  Positive charged surface: 299.94  Negative charged surface: 109.343  Volume: 199.875
  Hydrophobic surface: 276.959  Hydrophilic surface: 132.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.