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DSC-ZINC02539885

 MMsINC code: MMs01221715
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(=O)CC(O)CC(O)=O)CC
InChI:   InChI=1/C7H12O5/c1-2-12-7(11)4-5(8)3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.63636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.11694  SlogP: -0.2248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491666  Sterimol/B1: 2.59607  Sterimol/B2: 2.62796  Sterimol/B3: 3.21941
  Sterimol/B4: 3.46929  Sterimol/L: 14.2217 
 
 Surface and Volume Properties
  Accessible surface: 383.88  Positive charged surface: 261.335  Negative charged surface: 122.545  Volume: 161.5
  Hydrophobic surface: 191.552  Hydrophilic surface: 192.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01221716
DSC-ZINC02539885