MMsINC Database Search


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MMsINC code: MMs03067201

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7308 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.20914	SlogP: 4.38723	Reactive groups: 0

Topological Properties
Globularity: 0.145793	Sterimol/B1: 2.34881	Sterimol/B2: 5.29895	Sterimol/B3: 5.44689
Sterimol/B4: 6.16081	Sterimol/L: 14.7776

Surface and Volume Properties
Accessible surface: 543.501	Positive charged surface: 320.573	Negative charged surface: 219.599	Volume: 296.875
Hydrophobic surface: 443.614	Hydrophilic surface: 99.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03067202
PUBCHEM-ZINC03742243