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PUBCHEM-ZINC03702760

 MMsINC code: MMs03049645
Type: Ionized
Formula: C18H22NO2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H21NO2/c1-10-6-11(2)17(12(3)7-10)18-14-9-16(21)15(20)8-13(14)4-5-19-18/h6-9,18-21H,4-5H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.379 g/mol  logS: -3.75062  SlogP: 2.32743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246686  Sterimol/B1: 3.87962  Sterimol/B2: 4.02963  Sterimol/B3: 5.15422
  Sterimol/B4: 6.29732  Sterimol/L: 13.7446 
 
 Surface and Volume Properties
  Accessible surface: 512.231  Positive charged surface: 347.059  Negative charged surface: 165.172  Volume: 294.25
  Hydrophobic surface: 395.164  Hydrophilic surface: 117.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03049644
PUBCHEM-ZINC03702760