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MMsINC code: MMs03521856

Type: Ionized
Formula: C₂₃H₁₅ClNO₂-

SMILES:

Clc1c2c(nc(-c3ccc(cc3)-c3ccccc3)c(C)c2C(=O)[O-])ccc1

InChI:

InChI=1/C23H16ClNO2/c1-14-20(23(26)27)21-18(24)8-5-9-19(21)25-22(14)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.731 kcal/mol

Physical Properties
Molecular Weight: 372.831 g/mol	logS: -7.91959	SlogP: 4.89412	Reactive groups: 0

Topological Properties
Globularity: 0.0295413	Sterimol/B1: 2.37	Sterimol/B2: 2.94934	Sterimol/B3: 3.75297
Sterimol/B4: 7.80134	Sterimol/L: 18.6467

Surface and Volume Properties
Accessible surface: 611.351	Positive charged surface: 277.52	Negative charged surface: 322.928	Volume: 348.875
Hydrophobic surface: 531.935	Hydrophilic surface: 79.416

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:

MMs03521855
PUBCHEM-ZINC06068948