MMsINC Database Search


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MMsINC code: MMs03339096

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₄

SMILES:

Clc1cc(cc(OC)c1OC(=O)c1ccccc1Cl)C=O

InChI:

InChI=1/C15H10Cl2O4/c1-20-13-7-9(8-18)6-12(17)14(13)21-15(19)10-4-2-3-5-11(10)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5799 kcal/mol

Physical Properties
Molecular Weight: 325.147 g/mol	logS: -5.02401	SlogP: 4.0337	Reactive groups: 1

Topological Properties
Globularity: 0.0839023	Sterimol/B1: 2.41147	Sterimol/B2: 3.70987	Sterimol/B3: 4.95957
Sterimol/B4: 8.18436	Sterimol/L: 15.2877

Surface and Volume Properties
Accessible surface: 528.433	Positive charged surface: 265.683	Negative charged surface: 262.75	Volume: 270.25
Hydrophobic surface: 447.49	Hydrophilic surface: 80.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.