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PUBCHEM-ZINC02172691

 MMsINC code: MMs02880754
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])CCC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-5-7(10)8(12)11-6(2)9(13)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,12)/p+1/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.20966  SlogP: -0.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556871  Sterimol/B1: 2.19663  Sterimol/B2: 2.82475  Sterimol/B3: 3.09544
  Sterimol/B4: 6.51598  Sterimol/L: 13.6464 
 
 Surface and Volume Properties
  Accessible surface: 453.742  Positive charged surface: 355.521  Negative charged surface: 98.2208  Volume: 210.25
  Hydrophobic surface: 285.505  Hydrophilic surface: 168.237
 
 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:


MMs02880753
PUBCHEM-ZINC02172691