MMsINC Database Search


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MMsINC code: MMs01073613

Type: Ionized
Formula: C₁₄H₆ClO₃-

SMILES:

Clc1cc2c(-c3c(c(ccc3)C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C14H7ClO3/c15-7-4-5-8-9-2-1-3-10(14(17)18)12(9)13(16)11(8)6-7/h1-6H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5967 kcal/mol

Physical Properties
Molecular Weight: 257.652 g/mol	logS: -5.20271	SlogP: 1.9149	Reactive groups: 0

Topological Properties
Globularity: 0.0127782	Sterimol/B1: 2.49617	Sterimol/B2: 2.79763	Sterimol/B3: 2.959
Sterimol/B4: 6.38503	Sterimol/L: 12.9808

Surface and Volume Properties
Accessible surface: 429.334	Positive charged surface: 147.419	Negative charged surface: 270.856	Volume: 216.875
Hydrophobic surface: 310.159	Hydrophilic surface: 119.175

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:

MMs01073612
CHEMSTAR-ZINC00193327