MMsINC Database Search


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MMsINC code: MMs02993854

Type: Ionized
Formula: C₁₄H₈ClO₃-

SMILES:

Clc1cccc(C(=O)[O-])c1C(=O)c1ccccc1

InChI:

InChI=1/C14H9ClO3/c15-11-8-4-7-10(14(17)18)12(11)13(16)9-5-2-1-3-6-9/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0517 kcal/mol

Physical Properties
Molecular Weight: 259.668 g/mol	logS: -4.42183	SlogP: 1.9345	Reactive groups: 0

Topological Properties
Globularity: 0.169581	Sterimol/B1: 3.26546	Sterimol/B2: 4.40798	Sterimol/B3: 4.96784
Sterimol/B4: 5.34656	Sterimol/L: 12.4368

Surface and Volume Properties
Accessible surface: 437.769	Positive charged surface: 170.952	Negative charged surface: 266.816	Volume: 229.125
Hydrophobic surface: 339.274	Hydrophilic surface: 98.495

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:

MMs02993853
PUBCHEM-ZINC03101751