MMsINC Database Search


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MMsINC code: MMs00191446

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H17ClN2O4/c1-27-19-10-7-13(11-20(19)28-2)21(26)24-14-8-9-16(23)15(12-14)22-25-17-5-3-4-6-18(17)29-22/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.966 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -7.50559	SlogP: 5.4177	Reactive groups: 0

Topological Properties
Globularity: 0.0273758	Sterimol/B1: 2.46139	Sterimol/B2: 4.82586	Sterimol/B3: 6.00025
Sterimol/B4: 6.40475	Sterimol/L: 20.0073

Surface and Volume Properties
Accessible surface: 672.065	Positive charged surface: 414.809	Negative charged surface: 257.256	Volume: 365.25
Hydrophobic surface: 584.452	Hydrophilic surface: 87.613

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.