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PUBCHEM-ZINC05515614

 MMsINC code: MMs03294695
Type: Neutral
Formula: C9H16O3
SMILES:   O(CC(O)C)CC#CC(O)(C)C
InChI:   InChI=1/C9H16O3/c1-8(10)7-12-6-4-5-9(2,3)11/h8,10-11H,6-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.23797  SlogP: 0.158108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765691  Sterimol/B1: 2.31481  Sterimol/B2: 2.55675  Sterimol/B3: 4.02541
  Sterimol/B4: 5.16593  Sterimol/L: 13.1038 
 
 Surface and Volume Properties
  Accessible surface: 433.318  Positive charged surface: 308.778  Negative charged surface: 124.539  Volume: 185.375
  Hydrophobic surface: 246.176  Hydrophilic surface: 187.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.