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ACROSORGANICS-ZINC01845728

 MMsINC code: MMs00012016
Type: Neutral
Formula: C8H16O3
SMILES:   OC(=O)CCCCCCCO
InChI:   InChI=1/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.90151  SlogP: 1.4039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348415  Sterimol/B1: 2.375  Sterimol/B2: 2.3761  Sterimol/B3: 2.75181
  Sterimol/B4: 3.13828  Sterimol/L: 15.3291 
 
 Surface and Volume Properties
  Accessible surface: 395.758  Positive charged surface: 300.801  Negative charged surface: 94.9575  Volume: 167.75
  Hydrophobic surface: 243.671  Hydrophilic surface: 152.087
 
 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


MMs00012017
ACROSORGANICS-ZINC01845728