MMsINC Database Search


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MMsINC code: MMs01924310

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1C=C(Oc2ccccc2OC)C(=O)c2c1c(CN(C)C)c(O)cc2

InChI:

InChI=1/C19H19NO5/c1-20(2)10-13-14(21)9-8-12-18(22)17(11-24-19(12)13)25-16-7-5-4-6-15(16)23-3/h4-9,11,21H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.365 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.86041	SlogP: 3.2243	Reactive groups: 1

Topological Properties
Globularity: 0.0887361	Sterimol/B1: 2.24141	Sterimol/B2: 3.77759	Sterimol/B3: 4.63134
Sterimol/B4: 7.50059	Sterimol/L: 16.1187

Surface and Volume Properties
Accessible surface: 588.424	Positive charged surface: 415.756	Negative charged surface: 172.667	Volume: 320.375
Hydrophobic surface: 496.619	Hydrophilic surface: 91.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01924311
IBS-ZINC05147007