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PUBCHEM-ZINC03690826

 MMsINC code: MMs03043881
Type: Ionized
Formula: C19H21ClNO4+
SMILES:   Clc1cc(C2[NH2+]CCc3c2cc2OCCOc2c3)c(OC)cc1OC
InChI:   InChI=1/C19H20ClNO4/c1-22-15-10-16(23-2)14(20)8-13(15)19-12-9-18-17(24-5-6-25-18)7-11(12)3-4-21-19/h7-10,19,21H,3-6H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.833 g/mol  logS: -4.13741  SlogP: 2.43277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146155  Sterimol/B1: 2.31223  Sterimol/B2: 4.80366  Sterimol/B3: 6.43057
  Sterimol/B4: 7.60163  Sterimol/L: 15.2034 
 
 Surface and Volume Properties
  Accessible surface: 602.822  Positive charged surface: 463.837  Negative charged surface: 138.986  Volume: 334.875
  Hydrophobic surface: 542.118  Hydrophilic surface: 60.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03043880
PUBCHEM-ZINC03690826