MMsINC Database Search


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MMsINC code: MMs01484655

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2nc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C19H15ClN2O3/c1-12(18(23)21-15-9-7-14(20)8-10-15)25-19(24)17-11-6-13-4-2-3-5-16(13)22-17/h2-12H,1H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.733 kcal/mol

Physical Properties
Molecular Weight: 354.793 g/mol	logS: -5.566	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0327019	Sterimol/B1: 2.24378	Sterimol/B2: 2.34924	Sterimol/B3: 4.30519
Sterimol/B4: 7.62594	Sterimol/L: 18.7096

Surface and Volume Properties
Accessible surface: 618.904	Positive charged surface: 298.74	Negative charged surface: 314.985	Volume: 321.75
Hydrophobic surface: 502.189	Hydrophilic surface: 116.715

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