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PUBCHEM-ZINC05649003

 MMsINC code: MMs03335249
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CCC)C(O)CC1(CC)C
InChI:   InChI=1/C10H20O2/c1-4-6-9-8(11)7-10(3,5-2)12-9/h8-9,11H,4-7H2,1-3H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.78164  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167052  Sterimol/B1: 2.99153  Sterimol/B2: 3.48797  Sterimol/B3: 3.57853
  Sterimol/B4: 6.22318  Sterimol/L: 11.1584 
 
 Surface and Volume Properties
  Accessible surface: 404.02  Positive charged surface: 305.677  Negative charged surface: 98.3435  Volume: 192.125
  Hydrophobic surface: 293.876  Hydrophilic surface: 110.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.