MMsINC Database Search


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MMsINC code: MMs01474630

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2c(noc2C)-c2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-12-18(19(23-28-12)13-6-4-3-5-7-13)20(25)27-11-17(24)22-15-10-14(21)8-9-16(15)26-2/h3-10H,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.251 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.90263	SlogP: 4.10752	Reactive groups: 0

Topological Properties
Globularity: 0.0831854	Sterimol/B1: 2.13394	Sterimol/B2: 3.48481	Sterimol/B3: 5.97161
Sterimol/B4: 10.3106	Sterimol/L: 16.0575

Surface and Volume Properties
Accessible surface: 669.033	Positive charged surface: 348.574	Negative charged surface: 320.459	Volume: 353.25
Hydrophobic surface: 561.81	Hydrophilic surface: 107.223

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.