MMsINC Database Search


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MMsINC code: MMs03285153

Type: Ionized
Formula: C₂₄H₁₆ClNO₂

SMILES:

Clc1ccc(-[n+]2c(cc(cc2C(=O)[O-])-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H16ClNO2/c25-20-11-13-21(14-12-20)26-22(18-9-5-2-6-10-18)15-19(16-23(26)24(27)28)17-7-3-1-4-8-17/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.806 kcal/mol

Physical Properties
Molecular Weight: 385.85 g/mol	logS: -7.75884	SlogP: 4.3142	Reactive groups: 0

Topological Properties
Globularity: 0.103082	Sterimol/B1: 3.74277	Sterimol/B2: 3.98498	Sterimol/B3: 5.39757
Sterimol/B4: 6.48327	Sterimol/L: 17.3955

Surface and Volume Properties
Accessible surface: 621.946	Positive charged surface: 301.252	Negative charged surface: 315.651	Volume: 366.5
Hydrophobic surface: 550.98	Hydrophilic surface: 70.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03285152
PUBCHEM-ZINC05490495