MMsINC Database Search


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MMsINC code: MMs01246365

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H15ClN2O5/c1-11-8-12(20)6-7-15(11)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h2-8H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6478 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -5.23409	SlogP: 2.42632	Reactive groups: 1

Topological Properties
Globularity: 0.0304668	Sterimol/B1: 2.01839	Sterimol/B2: 3.53483	Sterimol/B3: 4.38502
Sterimol/B4: 6.76003	Sterimol/L: 21.1471

Surface and Volume Properties
Accessible surface: 639.154	Positive charged surface: 327.447	Negative charged surface: 311.708	Volume: 335.875
Hydrophobic surface: 484.243	Hydrophilic surface: 154.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.