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BACHEM-ZINC02557990

 MMsINC code: MMs00483770
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCCCC[NH3+]
InChI:   InChI=1/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.77453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.09384  SlogP: 0.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428003  Sterimol/B1: 2.37899  Sterimol/B2: 2.82584  Sterimol/B3: 4.19743
  Sterimol/B4: 4.91915  Sterimol/L: 16.5106 
 
 Surface and Volume Properties
  Accessible surface: 498.562  Positive charged surface: 414.249  Negative charged surface: 84.3129  Volume: 224.625
  Hydrophobic surface: 317.468  Hydrophilic surface: 181.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00483769
BACHEM-ZINC02557990