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NCID-ZINC01671841

 MMsINC code: MMs02307939
Type: Ionized
Formula: C8H18NO3+
SMILES:   O(C(CC(OC)=O)C[NH+](C)C)C
InChI:   InChI=1/C8H17NO3/c1-9(2)6-7(11-3)5-8(10)12-4/h7H,5-6H2,1-4H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.10323  SlogP: -1.291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135429  Sterimol/B1: 2.38369  Sterimol/B2: 2.55977  Sterimol/B3: 4.13608
  Sterimol/B4: 6.10707  Sterimol/L: 12.322 
 
 Surface and Volume Properties
  Accessible surface: 412.85  Positive charged surface: 372.348  Negative charged surface: 40.502  Volume: 188
  Hydrophobic surface: 317.713  Hydrophilic surface: 95.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02307938
NCID-ZINC01671841