MMsINC Database Search


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MMsINC code: MMs01640506

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

o1c2c(nc1/C(=C/c1ccccc1OCC)/CC(=O)[O-])cccc2

InChI:

InChI=1/C19H17NO4/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2942 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.61938	SlogP: 2.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0881488	Sterimol/B1: 2.27716	Sterimol/B2: 2.92686	Sterimol/B3: 4.63641
Sterimol/B4: 9.31547	Sterimol/L: 15.8935

Surface and Volume Properties
Accessible surface: 585.949	Positive charged surface: 341.317	Negative charged surface: 244.632	Volume: 307.75
Hydrophobic surface: 456.615	Hydrophilic surface: 129.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01640505
ENAMINE-ZINC05798240