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PHARMEK-ZINC01884091

 MMsINC code: MMs02623881
Type: Ionized
Formula: C11H22NO3+
SMILES:   O(C(=O)CC)C1CC[NH+](CC1)CCOC
InChI:   InChI=1/C11H21NO3/c1-3-11(13)15-10-4-6-12(7-5-10)8-9-14-2/h10H,3-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.301 g/mol  logS: -0.77636  SlogP: -0.3667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824547  Sterimol/B1: 2.97681  Sterimol/B2: 3.86814  Sterimol/B3: 4.08504
  Sterimol/B4: 4.25193  Sterimol/L: 15.2609 
 
 Surface and Volume Properties
  Accessible surface: 476.616  Positive charged surface: 409.61  Negative charged surface: 67.0065  Volume: 229.125
  Hydrophobic surface: 398.695  Hydrophilic surface: 77.921
 
 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:


MMs02623880
PHARMEK-ZINC01884091