MMsINC Database Search


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MMsINC code: MMs01081184

Type: Neutral
Formula: C₂₆H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C26H20ClNO3/c1-16-7-8-19(13-17(16)2)24-14-22(21-5-3-4-6-23(21)28-24)26(30)31-15-25(29)18-9-11-20(27)12-10-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.879 kcal/mol

Physical Properties
Molecular Weight: 429.903 g/mol	logS: -8.53171	SlogP: 6.21174	Reactive groups: 0

Topological Properties
Globularity: 0.00451783	Sterimol/B1: 2.29702	Sterimol/B2: 2.48498	Sterimol/B3: 2.5114
Sterimol/B4: 11.9248	Sterimol/L: 20.595

Surface and Volume Properties
Accessible surface: 714.117	Positive charged surface: 350.359	Negative charged surface: 353.717	Volume: 405.375
Hydrophobic surface: 632.747	Hydrophilic surface: 81.37

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: 1

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Ions/Tautomers related molecules: no related molecules available.