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ACROSORGANICS-ZINC01530347

 MMsINC code: MMs00008908
Type: Neutral
Formula: C6H12O3
SMILES:   OC(=O)CCCCCO
InChI:   InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.18305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.12893  SlogP: 0.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493832  Sterimol/B1: 2.26083  Sterimol/B2: 2.37501  Sterimol/B3: 2.37603
  Sterimol/B4: 3.60282  Sterimol/L: 12.8339 
 
 Surface and Volume Properties
  Accessible surface: 334.526  Positive charged surface: 245.946  Negative charged surface: 88.5805  Volume: 135.875
  Hydrophobic surface: 181.086  Hydrophilic surface: 153.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00008909
ACROSORGANICS-ZINC01530347