MMsINC Database Search


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MMsINC code: MMs02568802

Type: Neutral
Formula: C₂₃H₂₂ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCCOc3ccc(cc3)C)cc2)ccc1OC

InChI:

InChI=1/C23H22ClNO4/c1-16-3-8-19(9-4-16)28-13-14-29-20-10-5-17(6-11-20)23(26)25-18-7-12-22(27-2)21(24)15-18/h3-12,15H,13-14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.229 kcal/mol

Physical Properties
Molecular Weight: 411.885 g/mol	logS: -6.50856	SlogP: 5.36712	Reactive groups: 0

Topological Properties
Globularity: 0.014317	Sterimol/B1: 2.83305	Sterimol/B2: 3.78788	Sterimol/B3: 4.06869
Sterimol/B4: 4.73486	Sterimol/L: 25.3222

Surface and Volume Properties
Accessible surface: 732.922	Positive charged surface: 433.946	Negative charged surface: 298.977	Volume: 387.375
Hydrophobic surface: 682.051	Hydrophilic surface: 50.871

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.