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VITASM-ZINC04784758

 MMsINC code: MMs03965665
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(CC(=O)NCC(CCCC)CC)CC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-3-5-6-10(4-2)7-13-11(14)8-17-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.95367  SlogP: 0.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463978  Sterimol/B1: 2.4778  Sterimol/B2: 2.94246  Sterimol/B3: 4.07454
  Sterimol/B4: 5.24701  Sterimol/L: 18.3653 
 
 Surface and Volume Properties
  Accessible surface: 529.767  Positive charged surface: 356.502  Negative charged surface: 173.265  Volume: 254.375
  Hydrophobic surface: 329.56  Hydrophilic surface: 200.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03965664
VITASM-ZINC04784758