MMsINC Database Search


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MMsINC code: MMs02253127

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1cc(ccc1)C(=O)c1ccc2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C18H11ClO3/c19-13-6-3-5-12(10-13)17(20)15-9-8-11-4-1-2-7-14(11)16(15)18(21)22/h1-10H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8666 kcal/mol

Physical Properties
Molecular Weight: 309.728 g/mol	logS: -6.29971	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0943815	Sterimol/B1: 3.51429	Sterimol/B2: 3.70371	Sterimol/B3: 4.43179
Sterimol/B4: 5.28606	Sterimol/L: 15.6236

Surface and Volume Properties
Accessible surface: 496.668	Positive charged surface: 194.913	Negative charged surface: 292.657	Volume: 276.5
Hydrophobic surface: 409.5	Hydrophilic surface: 87.168

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

search links for this molecule:

Parent related molecule:

MMs02253126
NCID-ZINC01599926