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NCID-ZINC02554102

 MMsINC code: MMs02380282
Type: Ionized
Formula: C11H22NO+
SMILES:   O1CCCC1C[NH2+]C1CCCCC1
InChI:   InChI=1/C11H21NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h10-12H,1-9H2/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.49925  SlogP: 1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103774  Sterimol/B1: 3.37902  Sterimol/B2: 3.39442  Sterimol/B3: 3.73978
  Sterimol/B4: 4.41625  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 431.941  Positive charged surface: 377.385  Negative charged surface: 54.5562  Volume: 207.625
  Hydrophobic surface: 405.092  Hydrophilic surface: 26.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02380281
NCID-ZINC02554102