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NCID-ZINC04896275

 MMsINC code: MMs02413386
Type: Neutral
Formula: C9H16O5
SMILES:   O1C2C(OC1(C)C)C(OCC2O)OC
InChI:   InChI=1/C9H16O5/c1-9(2)13-6-5(10)4-12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7985 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: 0.192966  Sterimol/B1: 2.14577  Sterimol/B2: 3.11754  Sterimol/B3: 4.4992
  Sterimol/B4: 6.16388  Sterimol/L: 10.7205 
 
 Surface and Volume Properties
  Accessible surface: 396.482  Positive charged surface: 312.998  Negative charged surface: 83.4836  Volume: 189
  Hydrophobic surface: 273.93  Hydrophilic surface: 122.552
 
 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.