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ACROSORGANICS-ZINC00155397

 MMsINC code: MMs00005148
Type: Neutral
Formula: C6H12O3
SMILES:   O1C(OCC1CO)(C)C
InChI:   InChI=1/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.5325  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248821  Sterimol/B1: 2.12121  Sterimol/B2: 3.50532  Sterimol/B3: 3.56081
  Sterimol/B4: 4.6527  Sterimol/L: 9.57175 
 
 Surface and Volume Properties
  Accessible surface: 322.851  Positive charged surface: 241.025  Negative charged surface: 81.8257  Volume: 132.875
  Hydrophobic surface: 207.523  Hydrophilic surface: 115.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.