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PUBCHEM-ZINC06358520

 MMsINC code: MMs03684943
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-/m0/s1

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Potential Energy
Epot(MMFF94)=23.291 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: 0.132751  Sterimol/B1: 2.10871  Sterimol/B2: 2.64955  Sterimol/B3: 4.64762
  Sterimol/B4: 8.9018  Sterimol/L: 12.3342 
 
 Surface and Volume Properties
  Accessible surface: 490.88  Positive charged surface: 333.357  Negative charged surface: 157.523  Volume: 251.5
  Hydrophobic surface: 281.748  Hydrophilic surface: 209.132
 
 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


MMs03684944
PUBCHEM-ZINC06358520