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NCID-ZINC01768112

 MMsINC code: MMs02370434
Type: Ionized
Formula: C7H13O4-
SMILES:   OC(C(C)C)(C(O)C)C(=O)[O-]
InChI:   InChI=1/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/p-1/t5-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.177 g/mol  logS: -0.49971  SlogP: -1.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26377  Sterimol/B1: 3.40924  Sterimol/B2: 3.47735  Sterimol/B3: 3.58515
  Sterimol/B4: 4.65149  Sterimol/L: 9.69374 
 
 Surface and Volume Properties
  Accessible surface: 328.065  Positive charged surface: 194.514  Negative charged surface: 133.551  Volume: 153.875
  Hydrophobic surface: 164.787  Hydrophilic surface: 163.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02370433
NCID-ZINC01768112