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PUBCHEM-ZINC05514850

 MMsINC code: MMs03294263
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CCCC)C(O)CC1(C)C
InChI:   InChI=1/C10H20O2/c1-4-5-6-9-8(11)7-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.09509  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126443  Sterimol/B1: 3.34129  Sterimol/B2: 3.34575  Sterimol/B3: 3.7021
  Sterimol/B4: 5.39861  Sterimol/L: 12.4504 
 
 Surface and Volume Properties
  Accessible surface: 414.862  Positive charged surface: 317.653  Negative charged surface: 97.2092  Volume: 194.625
  Hydrophobic surface: 306.162  Hydrophilic surface: 108.7
 
 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.