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NCID-ZINC05063587

 MMsINC code: MMs02435224
Type: Neutral
Formula: C7H12O4
SMILES:   O1C2C(OC1(C)C)OCC2O
InChI:   InChI=1/C7H12O4/c1-7(2)10-5-4(8)3-9-6(5)11-7/h4-6,8H,3H2,1-2H3/t4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.70471  SlogP: -0.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172022  Sterimol/B1: 2.05492  Sterimol/B2: 2.9513  Sterimol/B3: 3.82407
  Sterimol/B4: 4.95384  Sterimol/L: 10.2278 
 
 Surface and Volume Properties
  Accessible surface: 335.003  Positive charged surface: 247.613  Negative charged surface: 87.3904  Volume: 145.625
  Hydrophobic surface: 199.019  Hydrophilic surface: 135.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.