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PUBCHEM-ZINC05979711

 MMsINC code: MMs03475110
Type: Ionized
Formula: C7H11O5-
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)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.3547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.16 g/mol  logS: -0.14351  SlogP: -1.5595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752573  Sterimol/B1: 2.47063  Sterimol/B2: 3.13166  Sterimol/B3: 3.76934
  Sterimol/B4: 4.04097  Sterimol/L: 13.5401 
 
 Surface and Volume Properties
  Accessible surface: 373.226  Positive charged surface: 226.429  Negative charged surface: 146.797  Volume: 155.75
  Hydrophobic surface: 193.574  Hydrophilic surface: 179.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03475109
PUBCHEM-ZINC05979711