MMsINC Database Search


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MMsINC code: MMs03541938

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)c1ccccc1

InChI:

InChI=1/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6664 kcal/mol

Physical Properties
Molecular Weight: 267.111 g/mol	logS: -4.56432	SlogP: 3.93	Reactive groups: 0

Topological Properties
Globularity: 0.0359972	Sterimol/B1: 2.72391	Sterimol/B2: 2.75821	Sterimol/B3: 4.22617
Sterimol/B4: 5.17368	Sterimol/L: 13.241

Surface and Volume Properties
Accessible surface: 445.564	Positive charged surface: 173.846	Negative charged surface: 271.717	Volume: 225.5
Hydrophobic surface: 369.392	Hydrophilic surface: 76.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.