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PUBCHEM-ZINC02041789

 MMsINC code: MMs02863264
Type: Neutral
Formula: C7H13NO3
SMILES:   O(C(C(=O)N(C)C)C)C(=O)C
InChI:   InChI=1/C7H13NO3/c1-5(11-6(2)9)7(10)8(3)4/h5H,1-4H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.39986  SlogP: 0.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105298  Sterimol/B1: 2.20611  Sterimol/B2: 2.52477  Sterimol/B3: 4.20073
  Sterimol/B4: 4.93807  Sterimol/L: 11.7834 
 
 Surface and Volume Properties
  Accessible surface: 367.383  Positive charged surface: 267.17  Negative charged surface: 100.213  Volume: 159.375
  Hydrophobic surface: 274.159  Hydrophilic surface: 93.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.