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PUBCHEM-ZINC03870921

 MMsINC code: MMs03080049
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)C1NCC(C(C)C)C1CC(O)=O
InChI:   InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=67.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -0.89023  SlogP: 0.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177304  Sterimol/B1: 2.40353  Sterimol/B2: 2.82924  Sterimol/B3: 3.55862
  Sterimol/B4: 6.2731  Sterimol/L: 10.4947 
 
 Surface and Volume Properties
  Accessible surface: 387.703  Positive charged surface: 266.234  Negative charged surface: 121.469  Volume: 200.375
  Hydrophobic surface: 177.295  Hydrophilic surface: 210.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03080050
PUBCHEM-ZINC03870921