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CHEMBLOCK-ZINC04343752

 MMsINC code: MMs00548237
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC([NH+](CC1C)C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9(3)7(2)4-8(6)10/h6-8,10H,4-5H2,1-3H3/p+1/t6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.34286  SlogP: -0.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24676  Sterimol/B1: 2.21418  Sterimol/B2: 2.89817  Sterimol/B3: 4.46769
  Sterimol/B4: 5.11206  Sterimol/L: 9.67639 
 
 Surface and Volume Properties
  Accessible surface: 343.141  Positive charged surface: 284.728  Negative charged surface: 58.4132  Volume: 165.25
  Hydrophobic surface: 234.444  Hydrophilic surface: 108.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00548236
CHEMBLOCK-ZINC04343752