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PUBCHEM-ZINC05735129

 MMsINC code: MMs03365186
Type: Ionized
Formula: C13H22NO+
SMILES:   OC(C[NH2+]C(Cc1ccccc1)(C)C)C
InChI:   InChI=1/C13H21NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -1.94155  SlogP: 0.95187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854646  Sterimol/B1: 3.18766  Sterimol/B2: 3.59672  Sterimol/B3: 3.68439
  Sterimol/B4: 4.0402  Sterimol/L: 15.0421 
 
 Surface and Volume Properties
  Accessible surface: 455.178  Positive charged surface: 319.068  Negative charged surface: 136.11  Volume: 238.75
  Hydrophobic surface: 358.172  Hydrophilic surface: 97.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03365185
PUBCHEM-ZINC05735129