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PUBCHEM-ZINC04096654

 MMsINC code: MMs03090005
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1cc2c(cc1O)C([NH+](CC2)C)Cc1cc(O)c(O)cc1
InChI:   InChI=1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.20971  SlogP: 1.26204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203622  Sterimol/B1: 2.37489  Sterimol/B2: 3.85153  Sterimol/B3: 4.83913
  Sterimol/B4: 8.3422  Sterimol/L: 15.0067 
 
 Surface and Volume Properties
  Accessible surface: 544.739  Positive charged surface: 407.361  Negative charged surface: 137.378  Volume: 308.125
  Hydrophobic surface: 381.952  Hydrophilic surface: 162.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03090004
PUBCHEM-ZINC04096654