MMsINC Database Search


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MMsINC code: MMs02704663

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1C(OCc1ccccc1)=O

InChI:

InChI=1/C14H10Cl2O2/c15-11-6-7-12(13(16)8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9055 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -5.00309	SlogP: 4.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0714223	Sterimol/B1: 3.37432	Sterimol/B2: 3.61704	Sterimol/B3: 3.62062
Sterimol/B4: 5.73655	Sterimol/L: 15.3253

Surface and Volume Properties
Accessible surface: 495.046	Positive charged surface: 210.739	Negative charged surface: 284.307	Volume: 244.875
Hydrophobic surface: 461.918	Hydrophilic surface: 33.128

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.