MMsINC Database Search


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MMsINC code: MMs03067204

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1cc(ccc1)C)c(cc(c2)C)C

InChI:

InChI=1/C19H19NO2/c1-11-5-4-6-14(8-11)19-16(10-17(21)22)15-9-12(2)7-13(3)18(15)20-19/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)=55.672 kcal/mol

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

Topological Properties
Globularity: 0.0646204	Sterimol/B1: 2.4923	Sterimol/B2: 4.41469	Sterimol/B3: 4.86372
Sterimol/B4: 5.93371	Sterimol/L: 15.2845

Surface and Volume Properties
Accessible surface: 536.411	Positive charged surface: 301.511	Negative charged surface: 230.626	Volume: 297.875
Hydrophobic surface: 452.75	Hydrophilic surface: 83.661

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

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Parent related molecule:

MMs03067203
PUBCHEM-ZINC03742244