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NCID-ZINC01577517

 MMsINC code: MMs02235738
Type: Ionized
Formula: C11H22NO4+
SMILES:   O(C(=O)CC[NH+](CCC(OCC)=O)C)CC
InChI:   InChI=1/C11H21NO4/c1-4-15-10(13)6-8-12(3)9-7-11(14)16-5-2/h4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.40255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.69864  SlogP: -0.5925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416231  Sterimol/B1: 2.46024  Sterimol/B2: 2.80764  Sterimol/B3: 4.17876
  Sterimol/B4: 4.74791  Sterimol/L: 18.967 
 
 Surface and Volume Properties
  Accessible surface: 528.081  Positive charged surface: 417.981  Negative charged surface: 110.099  Volume: 242.875
  Hydrophobic surface: 368.058  Hydrophilic surface: 160.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02235737
NCID-ZINC01577517