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NCID-ZINC01737892

 MMsINC code: MMs02358631
Type: Ionized
Formula: C11H24N3O3+
SMILES:   O=C(NCCCCC([NH3+])C(=O)[O-])C([NH3+])C(C)C
InChI:   InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-6-4-3-5-8(12)11(16)17/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=23.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -0.6894  SlogP: -3.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483389  Sterimol/B1: 2.05289  Sterimol/B2: 3.59824  Sterimol/B3: 4.60676
  Sterimol/B4: 4.8174  Sterimol/L: 16.581 
 
 Surface and Volume Properties
  Accessible surface: 515.53  Positive charged surface: 387.108  Negative charged surface: 128.422  Volume: 253.5
  Hydrophobic surface: 247.818  Hydrophilic surface: 267.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:


MMs02358630
NCID-ZINC01737892