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PUBCHEM-ZINC02007392

 MMsINC code: MMs02847055
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)C)CCC(O)CCCC
InChI:   InChI=1/C9H18O3/c1-3-4-5-9(11)6-7-12-8(2)10/h9,11H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.03109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.56472  SlogP: 1.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417277  Sterimol/B1: 2.52789  Sterimol/B2: 3.11076  Sterimol/B3: 3.13821
  Sterimol/B4: 3.3873  Sterimol/L: 15.6066 
 
 Surface and Volume Properties
  Accessible surface: 429.993  Positive charged surface: 315.623  Negative charged surface: 114.37  Volume: 187.375
  Hydrophobic surface: 321.689  Hydrophilic surface: 108.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.