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NCID-ZINC04972494

 MMsINC code: MMs02421214
Type: Neutral
Formula: C7H13NO4
SMILES:   O(C)C1(OC)CC(NC1)C(O)=O
InChI:   InChI=1/C7H13NO4/c1-11-7(12-2)3-5(6(9)10)8-4-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.04517  SlogP: -0.578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155723  Sterimol/B1: 2.12188  Sterimol/B2: 2.8752  Sterimol/B3: 3.66335
  Sterimol/B4: 5.67663  Sterimol/L: 10.6632 
 
 Surface and Volume Properties
  Accessible surface: 361.303  Positive charged surface: 289.209  Negative charged surface: 72.0944  Volume: 160.25
  Hydrophobic surface: 223.968  Hydrophilic surface: 137.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02421215
NCID-ZINC04972494