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BACHEM-ZINC02597017

 MMsINC code: MMs00484582
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-6.96148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.0803  SlogP: 1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356341  Sterimol/B1: 2.40177  Sterimol/B2: 2.75845  Sterimol/B3: 4.27948
  Sterimol/B4: 4.89169  Sterimol/L: 18.5259 
 
 Surface and Volume Properties
  Accessible surface: 537.903  Positive charged surface: 378.657  Negative charged surface: 159.246  Volume: 251.5
  Hydrophobic surface: 342.153  Hydrophilic surface: 195.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00484581
BACHEM-ZINC02597017