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PUBCHEM-ZINC05380696

 MMsINC code: MMs03252665
Type: Neutral
Formula: C10H18O3
SMILES:   O1C(=O)C(CC1C(O)C)CC(C)C
InChI:   InChI=1/C10H18O3/c1-6(2)4-8-5-9(7(3)11)13-10(8)12/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -2.10334  SlogP: 1.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131298  Sterimol/B1: 2.3531  Sterimol/B2: 3.60801  Sterimol/B3: 3.62518
  Sterimol/B4: 5.25561  Sterimol/L: 12.0777 
 
 Surface and Volume Properties
  Accessible surface: 401.301  Positive charged surface: 275.842  Negative charged surface: 125.459  Volume: 194.5
  Hydrophobic surface: 247.24  Hydrophilic surface: 154.061
 
 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.