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MMsINC code: MMs02568377

Type: Ionized
Formula: C₂₃H₁₅ClNO₃-

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(=O)[O-])/C=1

InChI:

InChI=1/C23H16ClNO3/c1-14-6-11-21-18(12-14)20(25-16-9-7-15(8-10-16)23(26)27)13-22(28-21)17-4-2-3-5-19(17)24/h2-13H,1H3,(H,26,27)/p-1/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6643 kcal/mol

Physical Properties
Molecular Weight: 388.83 g/mol	logS: -7.90518	SlogP: 4.56622	Reactive groups: 0

Topological Properties
Globularity: 0.117252	Sterimol/B1: 3.22198	Sterimol/B2: 3.60591	Sterimol/B3: 4.80701
Sterimol/B4: 9.74794	Sterimol/L: 15.5229

Surface and Volume Properties
Accessible surface: 650.294	Positive charged surface: 312.865	Negative charged surface: 337.429	Volume: 359.625
Hydrophobic surface: 554.115	Hydrophilic surface: 96.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02568376
OTAVA-ZINC01927781