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PUBCHEM-ZINC03875420

 MMsINC code: MMs03083005
Type: Ionized
Formula: C19H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)CC=C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -2.11911  SlogP: 0.33717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215734  Sterimol/B1: 4.00422  Sterimol/B2: 4.14727  Sterimol/B3: 4.29982
  Sterimol/B4: 6.01059  Sterimol/L: 14.023 
 
 Surface and Volume Properties
  Accessible surface: 511.345  Positive charged surface: 354.062  Negative charged surface: 157.282  Volume: 304.625
  Hydrophobic surface: 334.881  Hydrophilic surface: 176.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03083004
PUBCHEM-ZINC03875420