MMsINC Database Search


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MMsINC code: MMs02238483

Type: Ionized
Formula: C₂₃H₁₈ClO₃-

SMILES:

Clc1ccccc1C(C(C(=O)[O-])c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H19ClO3/c24-20-14-8-7-13-18(20)19(15-21(25)16-9-3-1-4-10-16)22(23(26)27)17-11-5-2-6-12-17/h1-14,19,22H,15H2,(H,26,27)/p-1/t19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6987 kcal/mol

Physical Properties
Molecular Weight: 377.847 g/mol	logS: -5.97015	SlogP: 4.2303	Reactive groups: 0

Topological Properties
Globularity: 0.133328	Sterimol/B1: 4.32277	Sterimol/B2: 4.44277	Sterimol/B3: 5.36664
Sterimol/B4: 6.29014	Sterimol/L: 16.7106

Surface and Volume Properties
Accessible surface: 614.533	Positive charged surface: 296.395	Negative charged surface: 318.138	Volume: 361.875
Hydrophobic surface: 524.165	Hydrophilic surface: 90.368

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

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:

MMs02238482
NCID-ZINC01581044