MMsINC Database Search


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MMsINC code: MMs01465675

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C19H15ClN2O5/c1-11(22-17(24)14-4-2-3-5-15(14)18(22)25)19(26)27-10-16(23)21-13-8-6-12(20)7-9-13/h2-9,11H,10H2,1H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9299 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -5.40083	SlogP: 2.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0375423	Sterimol/B1: 2.27373	Sterimol/B2: 3.19293	Sterimol/B3: 4.77515
Sterimol/B4: 6.39062	Sterimol/L: 21.4419

Surface and Volume Properties
Accessible surface: 635.814	Positive charged surface: 321.42	Negative charged surface: 314.394	Volume: 334.5
Hydrophobic surface: 478.155	Hydrophilic surface: 157.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.