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ACROSORGANICS-ZINC00391832

 MMsINC code: MMs00007312
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(OCC)(OCC)CC)CC
InChI:   InChI=1/C9H20O3/c1-5-9(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.64397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -1.64099  SlogP: 2.1597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475794  Sterimol/B1: 2.47601  Sterimol/B2: 4.34379  Sterimol/B3: 5.75376
  Sterimol/B4: 6.4796  Sterimol/L: 10.1262 
 
 Surface and Volume Properties
  Accessible surface: 425.495  Positive charged surface: 322.826  Negative charged surface: 102.67  Volume: 198.625
  Hydrophobic surface: 328.534  Hydrophilic surface: 96.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.