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BACHEM-ZINC04899607

 MMsINC code: MMs00485094
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)C(NC(=O)C[NH3+])CCCC)C
InChI:   InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.39767  SlogP: -0.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827423  Sterimol/B1: 2.85891  Sterimol/B2: 2.89735  Sterimol/B3: 3.34645
  Sterimol/B4: 8.13483  Sterimol/L: 12.8286 
 
 Surface and Volume Properties
  Accessible surface: 469.451  Positive charged surface: 381.072  Negative charged surface: 88.3791  Volume: 209.25
  Hydrophobic surface: 292.417  Hydrophilic surface: 177.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00485093
BACHEM-ZINC04899607