MMsINC Database Search


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MMsINC code: MMs03070255

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1cc(ccc1C)C)c(ccc2)C

InChI:

InChI=1/C19H19NO2/c1-11-7-8-12(2)15(9-11)19-16(10-17(21)22)14-6-4-5-13(3)18(14)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)=57.7292 kcal/mol

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

Topological Properties
Globularity: 0.140665	Sterimol/B1: 2.51429	Sterimol/B2: 5.15525	Sterimol/B3: 5.43005
Sterimol/B4: 5.48891	Sterimol/L: 14.1326

Surface and Volume Properties
Accessible surface: 530.374	Positive charged surface: 293.066	Negative charged surface: 232.98	Volume: 298.5
Hydrophobic surface: 450.901	Hydrophilic surface: 79.473

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:

MMs03070254
PUBCHEM-ZINC03752503