MMsINC Database Search


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MMsINC code: MMs01310917

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

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

InChI:

InChI=1/C19H15ClN2O5/c1-11-6-7-12(20)8-15(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)=75.6427 kcal/mol

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

Topological Properties
Globularity: 0.0306802	Sterimol/B1: 2.01839	Sterimol/B2: 3.54456	Sterimol/B3: 4.37812
Sterimol/B4: 7.96405	Sterimol/L: 19.981

Surface and Volume Properties
Accessible surface: 641.006	Positive charged surface: 328.222	Negative charged surface: 312.784	Volume: 334.125
Hydrophobic surface: 486.094	Hydrophilic surface: 154.912

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.