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NCID-ZINC01850246

 MMsINC code: MMs02371618
Type: Ionized
Formula: C11H22NO2+
SMILES:   O(C(=O)CCC[NH2+]C1CCCCC1)C
InChI:   InChI=1/C11H21NO2/c1-14-11(13)8-5-9-12-10-6-3-2-4-7-10/h10,12H,2-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.29609  SlogP: 0.8357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393794  Sterimol/B1: 2.87126  Sterimol/B2: 2.9814  Sterimol/B3: 3.72843
  Sterimol/B4: 3.85525  Sterimol/L: 16.2243 
 
 Surface and Volume Properties
  Accessible surface: 464.488  Positive charged surface: 393.104  Negative charged surface: 71.3841  Volume: 220.5
  Hydrophobic surface: 394.203  Hydrophilic surface: 70.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02371617
NCID-ZINC01850246