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PUBCHEM-ZINC05383234

 MMsINC code: MMs03253507
Type: Ionized
Formula: C11H18NO3+
SMILES:   O1CC[NH+](CC1)CC#CCCOC(=O)C
InChI:   InChI=1/C11H17NO3/c1-11(13)15-8-4-2-3-5-12-6-9-14-10-7-12/h4-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -0.98121  SlogP: -1.14189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482273  Sterimol/B1: 3.0071  Sterimol/B2: 3.37871  Sterimol/B3: 3.54859
  Sterimol/B4: 4.85686  Sterimol/L: 15.0556 
 
 Surface and Volume Properties
  Accessible surface: 472.841  Positive charged surface: 365.486  Negative charged surface: 107.355  Volume: 223.125
  Hydrophobic surface: 349.127  Hydrophilic surface: 123.714
 
 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:


MMs03253506
PUBCHEM-ZINC05383234