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PUBCHEM-ZINC02504848

 MMsINC code: MMs02890140
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)CC(O)=O
InChI:   InChI=1/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=26.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.94529  SlogP: 2.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139551  Sterimol/B1: 2.20168  Sterimol/B2: 2.93388  Sterimol/B3: 4.42524
  Sterimol/B4: 8.84847  Sterimol/L: 12.2521 
 
 Surface and Volume Properties
  Accessible surface: 478.961  Positive charged surface: 330.788  Negative charged surface: 148.174  Volume: 251.625
  Hydrophobic surface: 277.827  Hydrophilic surface: 201.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02890141
PUBCHEM-ZINC02504848