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NCID-ZINC04556901

 MMsINC code: MMs02391241
Type: Neutral
Formula: C9H16O5
SMILES:   O1C(C2OC(OC2C1OC)(C)C)CO
InChI:   InChI=1/C9H16O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.84735  SlogP: -0.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249234  Sterimol/B1: 2.69302  Sterimol/B2: 4.70042  Sterimol/B3: 4.78356
  Sterimol/B4: 4.78954  Sterimol/L: 10.0422 
 
 Surface and Volume Properties
  Accessible surface: 409.578  Positive charged surface: 325.14  Negative charged surface: 84.438  Volume: 191.375
  Hydrophobic surface: 283.607  Hydrophilic surface: 125.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.