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PUBCHEM-ZINC05526205

 MMsINC code: MMs03297535
Type: Ionized
Formula: C8H17N2O3+
SMILES:   O1CC[NH+](CC1)CCNC(OC)=O
InChI:   InChI=1/C8H16N2O3/c1-12-8(11)9-2-3-10-4-6-13-7-5-10/h2-7H2,1H3,(H,9,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: -0.00491  SlogP: -1.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459969  Sterimol/B1: 2.92807  Sterimol/B2: 3.12283  Sterimol/B3: 3.69575
  Sterimol/B4: 3.87152  Sterimol/L: 14.2798 
 
 Surface and Volume Properties
  Accessible surface: 417.147  Positive charged surface: 366.143  Negative charged surface: 51.0041  Volume: 188.125
  Hydrophobic surface: 306.843  Hydrophilic surface: 110.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03297534
PUBCHEM-ZINC05526205