MMsINC Database Search


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MMsINC code: MMs02436240

Type: Ionized
Formula: C₁₈H₁₀ClO₃-

SMILES:

Clc1c2c(ccc1)c(ccc2)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H11ClO3/c19-16-10-4-7-11-12(16)8-3-9-13(11)17(20)14-5-1-2-6-15(14)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)=83.4914 kcal/mol

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

Topological Properties
Globularity: 0.135903	Sterimol/B1: 2.86935	Sterimol/B2: 4.17939	Sterimol/B3: 5.41875
Sterimol/B4: 5.61432	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 493.1	Positive charged surface: 198.849	Negative charged surface: 286.482	Volume: 277
Hydrophobic surface: 406.026	Hydrophilic surface: 87.074

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:

MMs02436239
NCID-ZINC05064720