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PUBCHEM-ZINC06357800

 MMsINC code: MMs03684153
Type: Ionized
Formula: C15H30N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/p+1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.422 g/mol  logS: -1.62522  SlogP: -0.8215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584835  Sterimol/B1: 2.43448  Sterimol/B2: 2.56921  Sterimol/B3: 5.55942
  Sterimol/B4: 7.88264  Sterimol/L: 18.1376 
 
 Surface and Volume Properties
  Accessible surface: 624.316  Positive charged surface: 521.898  Negative charged surface: 102.417  Volume: 325.875
  Hydrophobic surface: 468.221  Hydrophilic surface: 156.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03684152
PUBCHEM-ZINC06357800