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PUBCHEM-ZINC06018926

 MMsINC code: MMs03494466
Type: Ionized
Formula: C19H22NO4+
SMILES:   O(C)c1ccc2c(C[NH+]3C(C2)c2cc(OC)c(O)cc2CC3)c1O
InChI:   InChI=1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-18(24-2)16(21)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -2.74444  SlogP: 1.71524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334006  Sterimol/B1: 2.81896  Sterimol/B2: 3.1928  Sterimol/B3: 4.41607
  Sterimol/B4: 6.46462  Sterimol/L: 17.2156 
 
 Surface and Volume Properties
  Accessible surface: 566.404  Positive charged surface: 441.162  Negative charged surface: 125.242  Volume: 315
  Hydrophobic surface: 461.391  Hydrophilic surface: 105.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03494465
PUBCHEM-ZINC06018926