MMsINC Database Search


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MMsINC code: MMs01489228

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(NC(=O)C)ccc2)C)c(OC)cc1

InChI:

InChI=1/C19H19ClN2O5/c1-11(18(24)22-16-10-14(20)7-8-17(16)26-3)27-19(25)13-5-4-6-15(9-13)21-12(2)23/h4-11H,1-3H3,(H,21,23)(H,22,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.72 kcal/mol

Physical Properties
Molecular Weight: 390.823 g/mol	logS: -5.08437	SlogP: 3.491	Reactive groups: 0

Topological Properties
Globularity: 0.0425921	Sterimol/B1: 2.39214	Sterimol/B2: 2.70898	Sterimol/B3: 5.31991
Sterimol/B4: 7.94593	Sterimol/L: 19.3258

Surface and Volume Properties
Accessible surface: 670.433	Positive charged surface: 390.121	Negative charged surface: 280.312	Volume: 351.375
Hydrophobic surface: 528.442	Hydrophilic surface: 141.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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.