MMsINC Database Search


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MMsINC code: MMs00780457

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1CC\C(=N/OC(=O)c2ccccc2)\c2c1cc(OC)cc2

InChI:

InChI=1/C17H15NO4/c1-20-13-7-8-14-15(9-10-21-16(14)11-13)18-22-17(19)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.977 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.11254	SlogP: 3.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0103129	Sterimol/B1: 2.59814	Sterimol/B2: 2.89733	Sterimol/B3: 3.01457
Sterimol/B4: 7.23944	Sterimol/L: 18.1528

Surface and Volume Properties
Accessible surface: 543.463	Positive charged surface: 346.378	Negative charged surface: 197.085	Volume: 277.125
Hydrophobic surface: 470.845	Hydrophilic surface: 72.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.