MMsINC Database Search


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MMsINC code: MMs01545821

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1ccc(NC(=O)COC(=O)c2cc(OCc3c(noc3C)C)ccc2)cc1

InChI:

InChI=1/C21H19ClN2O5/c1-13-19(14(2)29-24-13)11-27-18-5-3-4-15(10-18)21(26)28-12-20(25)23-17-8-6-16(22)7-9-17/h3-10H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.92 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -5.58874	SlogP: 4.58574	Reactive groups: 0

Topological Properties
Globularity: 0.0427461	Sterimol/B1: 2.41585	Sterimol/B2: 3.1671	Sterimol/B3: 5.09514
Sterimol/B4: 6.37362	Sterimol/L: 22.9217

Surface and Volume Properties
Accessible surface: 717.213	Positive charged surface: 369.27	Negative charged surface: 347.943	Volume: 374.875
Hydrophobic surface: 597.012	Hydrophilic surface: 120.201

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.