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MMsINC code: MMs01794394

Type: Neutral
Formula: C₂₄H₂₀ClNO₅

SMILES:

Clc1cc2C=C(C3=CC(Oc4c3ccc(O)c4CN3CCCCC3)=O)C(Oc2cc1)=O

InChI:

InChI=1/C24H20ClNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.354 kcal/mol

Physical Properties
Molecular Weight: 437.879 g/mol	logS: -6.96858	SlogP: 4.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0700446	Sterimol/B1: 3.18698	Sterimol/B2: 3.66811	Sterimol/B3: 4.8578
Sterimol/B4: 6.49357	Sterimol/L: 19.5107

Surface and Volume Properties
Accessible surface: 671.926	Positive charged surface: 394.062	Negative charged surface: 277.864	Volume: 387.125
Hydrophobic surface: 522.319	Hydrophilic surface: 149.607

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: 0

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Ions/Tautomers related molecules

MMs01794395
IBS-ZINC02138662