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NCID-ZINC01569173

 MMsINC code: MMs02229848
Type: Ionized
Formula: C9H21N2O2+
SMILES:   O(CC[NH+](CC)CC)C(=O)NCC
InChI:   InChI=1/C9H20N2O2/c1-4-10-9(12)13-8-7-11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.77554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -0.69506  SlogP: -0.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205064  Sterimol/B1: 3.76916  Sterimol/B2: 3.82156  Sterimol/B3: 4.48978
  Sterimol/B4: 4.86208  Sterimol/L: 12.4838 
 
 Surface and Volume Properties
  Accessible surface: 445.551  Positive charged surface: 354.349  Negative charged surface: 91.2025  Volume: 209.75
  Hydrophobic surface: 313.799  Hydrophilic surface: 131.752
 
 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:


MMs02229847
NCID-ZINC01569173