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SIAL-ZINC04202722

 MMsINC code: MMs03915659
Type: Neutral
Formula: C6H10O3
SMILES:   O1CCC(O)(CC1=O)C
InChI:   InChI=1/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.35591  SlogP: 0.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32215  Sterimol/B1: 2.88617  Sterimol/B2: 3.23976  Sterimol/B3: 3.5724
  Sterimol/B4: 4.5905  Sterimol/L: 8.10359 
 
 Surface and Volume Properties
  Accessible surface: 292.679  Positive charged surface: 197.255  Negative charged surface: 95.4235  Volume: 123.375
  Hydrophobic surface: 171.909  Hydrophilic surface: 120.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.