MMsINC Database Search


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MMsINC code: MMs02190606

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C19H16N2O4/c1-2-24-19(23)12-7-9-14(10-8-12)21-18-15(17(20)22)11-13-5-3-4-6-16(13)25-18/h3-11H,2H2,1H3,(H2,20,22)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.478 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.68672	SlogP: 2.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0454271	Sterimol/B1: 3.42511	Sterimol/B2: 3.73774	Sterimol/B3: 4.04608
Sterimol/B4: 4.0625	Sterimol/L: 18.7965

Surface and Volume Properties
Accessible surface: 568.105	Positive charged surface: 354.312	Negative charged surface: 213.793	Volume: 313.75
Hydrophobic surface: 407.386	Hydrophilic surface: 160.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.