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PUBCHEM-ZINC05651207

 MMsINC code: MMs03337489
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CC)C(O)CC1(CC)CC
InChI:   InChI=1/C10H20O2/c1-4-9-8(11)7-10(5-2,6-3)12-9/h8-9,11H,4-7H2,1-3H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.46819  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479546  Sterimol/B1: 2.21642  Sterimol/B2: 4.45221  Sterimol/B3: 4.46609
  Sterimol/B4: 5.71711  Sterimol/L: 9.86039 
 
 Surface and Volume Properties
  Accessible surface: 385.389  Positive charged surface: 291.363  Negative charged surface: 94.0257  Volume: 192.25
  Hydrophobic surface: 284.993  Hydrophilic surface: 100.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.