MMsINC Database Search


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MMsINC code: MMs02664004

Type: Neutral
Formula: C₁₇H₁₀Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(Oc1cc2cc(O)ccc2cc1)=O

InChI:

InChI=1/C17H10Cl2O3/c18-15-6-3-11(9-16(15)19)17(21)22-14-5-2-10-1-4-13(20)7-12(10)8-14/h1-9,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6822 kcal/mol

Physical Properties
Molecular Weight: 333.17 g/mol	logS: -6.48345	SlogP: 5.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0466306	Sterimol/B1: 3.05766	Sterimol/B2: 3.68085	Sterimol/B3: 3.98846
Sterimol/B4: 5.19584	Sterimol/L: 17.5514

Surface and Volume Properties
Accessible surface: 546.491	Positive charged surface: 226.083	Negative charged surface: 310.389	Volume: 283
Hydrophobic surface: 465.693	Hydrophilic surface: 80.798

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.