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PUBCHEM-ZINC05735189

 MMsINC code: MMs03365224
Type: Neutral
Formula: C9H16O4
SMILES:   O1CC1COC(COCC1OC1)C
InChI:   InChI=1/C9H16O4/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h7-9H,2-6H2,1H3/t7-,8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.78599  SlogP: 0.2057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0772425  Sterimol/B1: 2.16417  Sterimol/B2: 2.4288  Sterimol/B3: 4.33134
  Sterimol/B4: 5.84445  Sterimol/L: 13.9617 
 
 Surface and Volume Properties
  Accessible surface: 444.566  Positive charged surface: 284.837  Negative charged surface: 159.728  Volume: 192.625
  Hydrophobic surface: 357.702  Hydrophilic surface: 86.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.