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PUBCHEM-ZINC06069241

 MMsINC code: MMs03522148
Type: Neutral
Formula: C20H18NO4+
SMILES:   O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1c(c3)c(O)c(OC)cc1)C
InChI:   InChI=1/C20H17NO4/c1-11-13-3-4-16(23-2)20(22)15(13)9-21-6-5-12-7-17-18(25-10-24-17)8-14(12)19(11)21/h3-4,7-9H,5-6,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.367 g/mol  logS: -4.25729  SlogP: 3.36809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356568  Sterimol/B1: 2.25267  Sterimol/B2: 2.56897  Sterimol/B3: 4.20362
  Sterimol/B4: 7.15202  Sterimol/L: 17.4547 
 
 Surface and Volume Properties
  Accessible surface: 549.241  Positive charged surface: 403.237  Negative charged surface: 134.563  Volume: 308.125
  Hydrophobic surface: 417.612  Hydrophilic surface: 131.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.