MMsINC Database Search


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MMsINC code: MMs02786226

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-24-18(22)17(21-19(23)25-14-7-3-2-4-8-14)11-13-12-20-16-10-6-5-9-15(13)16/h2-10,12,17,20H,11H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8508 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.0997	SlogP: 3.04057	Reactive groups: 0

Topological Properties
Globularity: 0.144139	Sterimol/B1: 2.05878	Sterimol/B2: 3.47153	Sterimol/B3: 5.39214
Sterimol/B4: 10.4451	Sterimol/L: 14.9875

Surface and Volume Properties
Accessible surface: 611.231	Positive charged surface: 373.606	Negative charged surface: 233.385	Volume: 320.875
Hydrophobic surface: 499.866	Hydrophilic surface: 111.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.