MMsINC Database Search


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MMsINC code: MMs02154376

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₄

SMILES:

Clc1ccc(cc1)C(Oc1cc(OC(=O)c2ccc(Cl)cc2)ccc1)=O

InChI:

InChI=1/C20H12Cl2O4/c21-15-8-4-13(5-9-15)19(23)25-17-2-1-3-18(12-17)26-20(24)14-6-10-16(22)11-7-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.306 kcal/mol

Physical Properties
Molecular Weight: 387.218 g/mol	logS: -7.08158	SlogP: 5.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0666518	Sterimol/B1: 2.49542	Sterimol/B2: 3.36137	Sterimol/B3: 4.21094
Sterimol/B4: 8.62703	Sterimol/L: 19.8414

Surface and Volume Properties
Accessible surface: 646.022	Positive charged surface: 269.182	Negative charged surface: 376.84	Volume: 333.5
Hydrophobic surface: 584.945	Hydrophilic surface: 61.077

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.