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PUBCHEM-ZINC05453573

 MMsINC code: MMs03273590
Type: Ionized
Formula: C15H30NO4+
SMILES:   O(C)C1(CCCCC1)C(OCC(O)C[NH+](CC)CC)=O
InChI:   InChI=1/C15H29NO4/c1-4-16(5-2)11-13(17)12-20-14(18)15(19-3)9-7-6-8-10-15/h13,17H,4-12H2,1-3H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.408 g/mol  logS: -1.93787  SlogP: 0.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789066  Sterimol/B1: 2.15643  Sterimol/B2: 3.88278  Sterimol/B3: 4.11306
  Sterimol/B4: 6.6612  Sterimol/L: 15.7416 
 
 Surface and Volume Properties
  Accessible surface: 567.965  Positive charged surface: 464.144  Negative charged surface: 103.821  Volume: 305.625
  Hydrophobic surface: 463.437  Hydrophilic surface: 104.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03273589
PUBCHEM-ZINC05453573