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NCID-ZINC01632761

 MMsINC code: MMs02277200
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3262 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: 0.10654  Sterimol/B1: 3.11235  Sterimol/B2: 3.28533  Sterimol/B3: 3.59398
  Sterimol/B4: 4.54029  Sterimol/L: 12.8209 
 
 Surface and Volume Properties
  Accessible surface: 420.208  Positive charged surface: 366.407  Negative charged surface: 53.8013  Volume: 209.125
  Hydrophobic surface: 391.812  Hydrophilic surface: 28.396
 
 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:


MMs02277199
NCID-ZINC01632761