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NCID-ZINC05374443

 MMsINC code: MMs02456975
Type: Ionized
Formula: C7H17N2O3+
SMILES:   O1C(C[NH3+])C(O)C(N)CC1OC
InChI:   InChI=1/C7H16N2O3/c1-11-6-2-4(9)7(10)5(3-8)12-6/h4-7,10H,2-3,8-9H2,1H3/p+1/t4-,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: 0.73705  SlogP: -2.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24656  Sterimol/B1: 2.44091  Sterimol/B2: 3.33066  Sterimol/B3: 3.48511
  Sterimol/B4: 7.45379  Sterimol/L: 9.59151 
 
 Surface and Volume Properties
  Accessible surface: 375.458  Positive charged surface: 331.503  Negative charged surface: 43.9548  Volume: 171.125
  Hydrophobic surface: 203.717  Hydrophilic surface: 171.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs02456974
NCID-ZINC05374443