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PUBCHEM-ZINC02584453

 MMsINC code: MMs02904601
Type: Neutral
Formula: C8H18O3
SMILES:   OC(C(O)CO)CCCCC
InChI:   InChI=1/C8H18O3/c1-2-3-4-5-7(10)8(11)6-9/h7-11H,2-6H2,1H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -1.05756  SlogP: 0.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592774  Sterimol/B1: 2.78208  Sterimol/B2: 3.1602  Sterimol/B3: 3.31731
  Sterimol/B4: 3.73027  Sterimol/L: 14.4115 
 
 Surface and Volume Properties
  Accessible surface: 397.372  Positive charged surface: 308.401  Negative charged surface: 88.9711  Volume: 174.125
  Hydrophobic surface: 245.569  Hydrophilic surface: 151.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.