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NCID-ZINC05963979

 MMsINC code: MMs02514026
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1C(C2CC1(CC2)C[NH3+])(C)C
InChI:   InChI=1/C10H19NO/c1-9(2)7-3-4-10(5-7,6-11)8(9)12/h7-8,12H,3-6,11H2,1-2H3/p+1/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.90394  SlogP: 0.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275053  Sterimol/B1: 2.48749  Sterimol/B2: 2.78432  Sterimol/B3: 4.23083
  Sterimol/B4: 5.36745  Sterimol/L: 10.2166 
 
 Surface and Volume Properties
  Accessible surface: 364.115  Positive charged surface: 302.139  Negative charged surface: 61.9761  Volume: 188.375
  Hydrophobic surface: 236.923  Hydrophilic surface: 127.192
 
 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:


MMs02514025
NCID-ZINC05963979