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PUBCHEM-ZINC02009604

 MMsINC code: MMs02848380
Type: Neutral
Formula: C7H16O3
SMILES:   O(C(CO)C)CC(OC)C
InChI:   InChI=1/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153662  Sterimol/B1: 2.20442  Sterimol/B2: 3.33298  Sterimol/B3: 3.48907
  Sterimol/B4: 5.30471  Sterimol/L: 10.8919 
 
 Surface and Volume Properties
  Accessible surface: 374.821  Positive charged surface: 313.33  Negative charged surface: 61.4915  Volume: 161.875
  Hydrophobic surface: 279.976  Hydrophilic surface: 94.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.