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CHEMBRIDGE-ZINC02810310

MMsINC code: MMs00716927

Type: Ionized
Formula: C₂₅H₂₂ClN₂O₄-

SMILES:

Clc1ccc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C25H23ClN2O4/c1-25(2,3)17-11-8-15(9-12-17)22(29)28-21-14-16(10-13-19(21)26)23(30)27-20-7-5-4-6-18(20)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 449.914 g/mol	logS: -8.30858	SlogP: 4.5056	Reactive groups: 0

Topological Properties
Globularity: 0.0227696	Sterimol/B1: 2.15134	Sterimol/B2: 4.85301	Sterimol/B3: 4.86064
Sterimol/B4: 6.32728	Sterimol/L: 21.7376

Surface and Volume Properties
Accessible surface: 727.48	Positive charged surface: 368.461	Negative charged surface: 359.02	Volume: 419.125
Hydrophobic surface: 542.176	Hydrophilic surface: 185.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00716926
CHEMBRIDGE-ZINC02810310