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NCID-ZINC00394157

 MMsINC code: MMs02215161
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(O)(CC)CC)CC
InChI:   InChI=1/C8H16O3/c1-4-8(10,5-2)7(9)11-6-3/h10H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.18134  SlogP: 1.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121333  Sterimol/B1: 2.48606  Sterimol/B2: 3.1621  Sterimol/B3: 3.37506
  Sterimol/B4: 5.79867  Sterimol/L: 12.0239 
 
 Surface and Volume Properties
  Accessible surface: 374.944  Positive charged surface: 268.891  Negative charged surface: 106.053  Volume: 170.625
  Hydrophobic surface: 251.189  Hydrophilic surface: 123.755
 
 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.