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APOLLO-ZINC02513093

 MMsINC code: MMs00052509
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(C(C)C)C(C1)C(O)=O
InChI:   InChI=1/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=30.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -2.05071  SlogP: 2.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728775  Sterimol/B1: 3.21552  Sterimol/B2: 4.02066  Sterimol/B3: 4.39177
  Sterimol/B4: 5.48328  Sterimol/L: 14.1092 
 
 Surface and Volume Properties
  Accessible surface: 498.446  Positive charged surface: 354.258  Negative charged surface: 144.188  Volume: 257.25
  Hydrophobic surface: 309.856  Hydrophilic surface: 188.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00052510
APOLLO-ZINC02513093