MMsINC Database Search


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MMsINC code: MMs01381525

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)Nc1c2c(ccc1)C(=O)NC2=O

InChI:

InChI=1/C19H16N2O5/c1-25-12-8-6-11(15(10-12)26-2)7-9-16(22)20-14-5-3-4-13-17(14)19(24)21-18(13)23/h3-10H,1-2H3,(H,20,22)(H,21,23,24)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8178 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.61729	SlogP: 2.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0169384	Sterimol/B1: 2.0483	Sterimol/B2: 2.63888	Sterimol/B3: 3.31357
Sterimol/B4: 8.40864	Sterimol/L: 18.7012

Surface and Volume Properties
Accessible surface: 609.72	Positive charged surface: 388.652	Negative charged surface: 221.068	Volume: 318
Hydrophobic surface: 426.071	Hydrophilic surface: 183.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.