MMsINC Database Search


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MMsINC code: MMs00607031

Type: Neutral
Formula: C₁₄H₇Cl₃O₃

SMILES:

Clc1ccc(Cl)cc1C(Oc1ccc(cc1Cl)C=O)=O

InChI:

InChI=1/C14H7Cl3O3/c15-9-2-3-11(16)10(6-9)14(19)20-13-4-1-8(7-18)5-12(13)17/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.382 kcal/mol

Physical Properties
Molecular Weight: 329.566 g/mol	logS: -5.70792	SlogP: 4.6785	Reactive groups: 1

Topological Properties
Globularity: 0.07503	Sterimol/B1: 2.34623	Sterimol/B2: 4.07674	Sterimol/B3: 5.41888
Sterimol/B4: 5.65049	Sterimol/L: 15.3735

Surface and Volume Properties
Accessible surface: 509.082	Positive charged surface: 187.205	Negative charged surface: 321.877	Volume: 261.375
Hydrophobic surface: 429.093	Hydrophilic surface: 79.989

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.