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CHEMBLOCK-ZINC00058452

 MMsINC code: MMs00491104
Type: Ionized
Formula: C15H22NO2+
SMILES:   Oc1cc(ccc1O)C=1CC([NH2+]C(C=1)(C)C)(C)C
InChI:   InChI=1/C15H21NO2/c1-14(2)8-11(9-15(3,4)16-14)10-5-6-12(17)13(18)7-10/h5-8,16-18H,9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.2321  SlogP: 2.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172685  Sterimol/B1: 1.99577  Sterimol/B2: 3.84551  Sterimol/B3: 5.66537
  Sterimol/B4: 5.91879  Sterimol/L: 12.8553 
 
 Surface and Volume Properties
  Accessible surface: 479.911  Positive charged surface: 333.86  Negative charged surface: 146.051  Volume: 263.875
  Hydrophobic surface: 316.514  Hydrophilic surface: 163.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00491103
CHEMBLOCK-ZINC00058452