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NCID-ZINC01605759

 MMsINC code: MMs02257938
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)CNC(=O)C([NH3+])C(CC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(10)9(13)11-5-7(12)14-3/h6,8H,4-5,10H2,1-3H3,(H,11,13)/p+1/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=28.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.08422  SlogP: -1.0678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889003  Sterimol/B1: 2.17436  Sterimol/B2: 3.0546  Sterimol/B3: 3.7468
  Sterimol/B4: 6.53936  Sterimol/L: 13.7699 
 
 Surface and Volume Properties
  Accessible surface: 445.392  Positive charged surface: 348.058  Negative charged surface: 97.334  Volume: 209.5
  Hydrophobic surface: 269.055  Hydrophilic surface: 176.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02257937
NCID-ZINC01605759