MMsINC Database Search


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MMsINC code: MMs03067202

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccccc1C)c(cc(c2)C)C

InChI:

InChI=1/C19H19NO2/c1-11-8-13(3)18-15(9-11)16(10-17(21)22)19(20-18)14-7-5-4-6-12(14)2/h4-9,20H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8808 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.46959	SlogP: 3.05253	Reactive groups: 0

Topological Properties
Globularity: 0.102304	Sterimol/B1: 2.17044	Sterimol/B2: 3.40406	Sterimol/B3: 5.1147
Sterimol/B4: 7.69524	Sterimol/L: 15.0095

Surface and Volume Properties
Accessible surface: 532.274	Positive charged surface: 296.665	Negative charged surface: 231.069	Volume: 298.375
Hydrophobic surface: 451.469	Hydrophilic surface: 80.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs03067201
PUBCHEM-ZINC03742243