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PUBCHEM-ZINC06017795

 MMsINC code: MMs03493661
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1cc2CC[NH+]3C(Cc4cc(O)c(O)cc4C3)c2cc1O
InChI:   InChI=1/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -2.33211  SlogP: 1.41224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031624  Sterimol/B1: 2.4978  Sterimol/B2: 3.58865  Sterimol/B3: 4.60624
  Sterimol/B4: 5.0508  Sterimol/L: 17.2097 
 
 Surface and Volume Properties
  Accessible surface: 537.309  Positive charged surface: 389.902  Negative charged surface: 147.406  Volume: 298.25
  Hydrophobic surface: 383.332  Hydrophilic surface: 153.977
 
 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:


MMs03493660
PUBCHEM-ZINC06017795