MMsINC Database Search


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MMsINC code: MMs02821020

Type: Neutral
Formula: C₂₆H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)C(Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1)=O

InChI:

InChI=1/C26H22ClNO5/c1-4-32-26(30)24-16(2)28(19-9-11-20(31-3)12-10-19)23-14-13-21(15-22(23)24)33-25(29)17-5-7-18(27)8-6-17/h5-15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.925 kcal/mol

Physical Properties
Molecular Weight: 463.917 g/mol	logS: -7.31371	SlogP: 5.99682	Reactive groups: 0

Topological Properties
Globularity: 0.0549249	Sterimol/B1: 2.40765	Sterimol/B2: 2.82276	Sterimol/B3: 4.6188
Sterimol/B4: 11.7171	Sterimol/L: 21.5939

Surface and Volume Properties
Accessible surface: 777.201	Positive charged surface: 433.033	Negative charged surface: 338.384	Volume: 431.125
Hydrophobic surface: 677.85	Hydrophilic surface: 99.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.