MMsINC Database Search


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MMsINC code: MMs00492427

Type: Neutral
Formula: C₁₄H₉ClO₃

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)C=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9982 kcal/mol

Physical Properties
Molecular Weight: 260.676 g/mol	logS: -4.23934	SlogP: 3.3717	Reactive groups: 1

Topological Properties
Globularity: 0.0497835	Sterimol/B1: 2.16866	Sterimol/B2: 2.53172	Sterimol/B3: 3.69835
Sterimol/B4: 4.38408	Sterimol/L: 16.746

Surface and Volume Properties
Accessible surface: 474.629	Positive charged surface: 220.517	Negative charged surface: 254.112	Volume: 232.375
Hydrophobic surface: 382.291	Hydrophilic surface: 92.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.