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MMsINC code: MMs01793003

Type: Neutral
Formula: C₂₄H₂₂ClNO₅

SMILES:

Clc1cc2C=C(C3=CC(Oc4c3ccc(O)c4CN(CCCC)C)=O)C(Oc2cc1)=O

InChI:

InChI=1/C24H22ClNO5/c1-3-4-9-26(2)13-19-20(27)7-6-16-17(12-22(28)31-23(16)19)18-11-14-10-15(25)5-8-21(14)30-24(18)29/h5-8,10-12,27H,3-4,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.8 kcal/mol

Physical Properties
Molecular Weight: 439.895 g/mol	logS: -7.25863	SlogP: 4.8489	Reactive groups: 0

Topological Properties
Globularity: 0.0618551	Sterimol/B1: 2.57165	Sterimol/B2: 3.63377	Sterimol/B3: 5.6215
Sterimol/B4: 7.8606	Sterimol/L: 20.4965

Surface and Volume Properties
Accessible surface: 700.494	Positive charged surface: 417.415	Negative charged surface: 283.079	Volume: 396.5
Hydrophobic surface: 530.499	Hydrophilic surface: 169.995

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

MMs01793004
IBS-ZINC02131421