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ACROSORGANICS-ZINC04262062

 MMsINC code: MMs00017187
Type: Ionized
Formula: C7H16NO+
SMILES:   OC1CCCCC1C[NH3+]
InChI:   InChI=1/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.54048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.40067  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149453  Sterimol/B1: 2.45985  Sterimol/B2: 2.63946  Sterimol/B3: 3.09518
  Sterimol/B4: 6.01408  Sterimol/L: 9.99502 
 
 Surface and Volume Properties
  Accessible surface: 328.585  Positive charged surface: 288.278  Negative charged surface: 40.3072  Volume: 145.75
  Hydrophobic surface: 214.364  Hydrophilic surface: 114.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00017186
ACROSORGANICS-ZINC04262062