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NCID-ZINC04202723

 MMsINC code: MMs02383019
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.0207 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: 0.322036  Sterimol/B1: 2.88671  Sterimol/B2: 3.2394  Sterimol/B3: 3.57223
  Sterimol/B4: 4.5912  Sterimol/L: 8.10365 
 
 Surface and Volume Properties
  Accessible surface: 292.421  Positive charged surface: 199.486  Negative charged surface: 92.9351  Volume: 123.25
  Hydrophobic surface: 173.482  Hydrophilic surface: 118.939
 
 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.