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PUBCHEM-ZINC05167203

 MMsINC code: MMs03219457
Type: Neutral
Formula: C9H13NO5
SMILES:   OC(=O)C1NCC(C(=O)C)C1CC(O)=O
InChI:   InChI=1/C9H13NO5/c1-4(11)6-3-10-8(9(14)15)5(6)2-7(12)13/h5-6,8,10H,2-3H2,1H3,(H,12,13)(H,14,15)/t5-,6+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: 0.44856  SlogP: -0.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15133  Sterimol/B1: 2.83558  Sterimol/B2: 3.67459  Sterimol/B3: 3.82344
  Sterimol/B4: 5.19495  Sterimol/L: 10.5224 
 
 Surface and Volume Properties
  Accessible surface: 381.601  Positive charged surface: 244.989  Negative charged surface: 136.612  Volume: 185.5
  Hydrophobic surface: 167.308  Hydrophilic surface: 214.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03219458
PUBCHEM-ZINC05167203