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NCID-ZINC02170194

 MMsINC code: MMs02380167
Type: Ionized
Formula: C7H16NO+
SMILES:   O1CCCC1C[NH2+]CC
InChI:   InChI=1/C7H15NO/c1-2-8-6-7-4-3-5-9-7/h7-8H,2-6H2,1H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.35532  SlogP: -0.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087904  Sterimol/B1: 2.95816  Sterimol/B2: 3.04593  Sterimol/B3: 3.13832
  Sterimol/B4: 4.10574  Sterimol/L: 11.7919 
 
 Surface and Volume Properties
  Accessible surface: 348.368  Positive charged surface: 304.993  Negative charged surface: 43.375  Volume: 150.375
  Hydrophobic surface: 289.509  Hydrophilic surface: 58.859
 
 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:


MMs02380166
NCID-ZINC02170194