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PUBCHEM-ZINC06092388

 MMsINC code: MMs03538491
Type: Ionized
Formula: C18H21ClNO2+
SMILES:   Clc1cc(ccc1)C(O)C[NH2+]C1CCc2c(C1)cc(O)cc2
InChI:   InChI=1/C18H20ClNO2/c19-15-3-1-2-13(8-15)18(22)11-20-16-6-4-12-5-7-17(21)10-14(12)9-16/h1-3,5,7-8,10,16,18,20-22H,4,6,9,11H2/p+1/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.824 g/mol  logS: -3.4858  SlogP: 2.29534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437984  Sterimol/B1: 2.10766  Sterimol/B2: 4.59351  Sterimol/B3: 4.90118
  Sterimol/B4: 5.39165  Sterimol/L: 16.6516 
 
 Surface and Volume Properties
  Accessible surface: 572.914  Positive charged surface: 344.541  Negative charged surface: 228.373  Volume: 308.125
  Hydrophobic surface: 469.183  Hydrophilic surface: 103.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03538490
PUBCHEM-ZINC06092388