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ACROSORGANICS-ZINC01433072

 MMsINC code: MMs00008738
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCC1C(O)=O
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=17.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.84325  SlogP: 2.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126341  Sterimol/B1: 2.50426  Sterimol/B2: 4.24969  Sterimol/B3: 4.48527
  Sterimol/B4: 5.6594  Sterimol/L: 12.4985 
 
 Surface and Volume Properties
  Accessible surface: 471.249  Positive charged surface: 329.905  Negative charged surface: 141.345  Volume: 241.375
  Hydrophobic surface: 309.62  Hydrophilic surface: 161.629
 
 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


MMs00008739
ACROSORGANICS-ZINC01433072