MMsINC Database Search


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MMsINC code: MMs02875538

Type: Ionized
Formula: C₁₅H₁₀ClO₃-

SMILES:

Clc1cc(ccc1)-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11ClO3/c16-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.249 kcal/mol

Physical Properties
Molecular Weight: 273.695 g/mol	logS: -5.16822	SlogP: 1.86847	Reactive groups: 0

Topological Properties
Globularity: 0.202184	Sterimol/B1: 3.50728	Sterimol/B2: 3.59036	Sterimol/B3: 4.2663
Sterimol/B4: 7.27843	Sterimol/L: 12.2368

Surface and Volume Properties
Accessible surface: 466.235	Positive charged surface: 197.696	Negative charged surface: 267.975	Volume: 246.875
Hydrophobic surface: 353.352	Hydrophilic surface: 112.883

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:

MMs02875537
PUBCHEM-ZINC02136603