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NCID-ZINC01613257

 MMsINC code: MMs02263430
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CCCCCO)CC
InChI:   InChI=1/C8H16O3/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.61272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.61061  SlogP: 1.1022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297815  Sterimol/B1: 2.26086  Sterimol/B2: 2.37505  Sterimol/B3: 2.37585
  Sterimol/B4: 3.61367  Sterimol/L: 15.5468 
 
 Surface and Volume Properties
  Accessible surface: 405.71  Positive charged surface: 314.088  Negative charged surface: 91.6225  Volume: 169.125
  Hydrophobic surface: 288.944  Hydrophilic surface: 116.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.