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IBS-ZINC03881328

 MMsINC code: MMs01871216
Type: Neutral
Formula: C6H12O3
SMILES:   O1CC(O)C(O)(CC1)C
InChI:   InChI=1/C6H12O3/c1-6(8)2-3-9-4-5(6)7/h5,7-8H,2-4H2,1H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=38.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.00592  SlogP: -0.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335211  Sterimol/B1: 2.78432  Sterimol/B2: 3.56766  Sterimol/B3: 3.61586
  Sterimol/B4: 4.61607  Sterimol/L: 8.00998 
 
 Surface and Volume Properties
  Accessible surface: 300.653  Positive charged surface: 237.667  Negative charged surface: 62.9859  Volume: 127.75
  Hydrophobic surface: 191.596  Hydrophilic surface: 109.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.