MMsINC Database Search


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MMsINC code: MMs00081159

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1ccc(OC(=O)c2ccc(Cl)cc2)cc1C

InChI:

InChI=1/C14H10Cl2O2/c1-9-8-12(6-7-13(9)16)18-14(17)10-2-4-11(15)5-3-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8196 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -5.12799	SlogP: 4.52102	Reactive groups: 0

Topological Properties
Globularity: 0.065552	Sterimol/B1: 2.34458	Sterimol/B2: 2.77196	Sterimol/B3: 3.94677
Sterimol/B4: 5.97801	Sterimol/L: 16.5495

Surface and Volume Properties
Accessible surface: 487.931	Positive charged surface: 202.482	Negative charged surface: 285.448	Volume: 246.75
Hydrophobic surface: 458.551	Hydrophilic surface: 29.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.