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PUBCHEM-ZINC05514089

 MMsINC code: MMs03293794
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCCC)CCC(O)=O
InChI:   InChI=1/C7H14O3/c1-2-3-5-10-6-4-7(8)9/h2-6H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.71713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.65514  SlogP: 1.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358254  Sterimol/B1: 2.37551  Sterimol/B2: 2.37599  Sterimol/B3: 2.41579
  Sterimol/B4: 3.40009  Sterimol/L: 14.2662 
 
 Surface and Volume Properties
  Accessible surface: 376.357  Positive charged surface: 280.626  Negative charged surface: 95.7317  Volume: 152.75
  Hydrophobic surface: 247.845  Hydrophilic surface: 128.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03293795
PUBCHEM-ZINC05514089