MMsINC Database Search


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MMsINC code: MMs02483046

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₅

SMILES:

Clc1c(O)c2c(Oc3c(c(cc(OC)c3Cl)C)C2=O)cc1OC

InChI:

InChI=1/C16H12Cl2O5/c1-6-4-8(21-2)13(18)16-10(6)14(19)11-7(23-16)5-9(22-3)12(17)15(11)20/h4-5,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.794 kcal/mol

Physical Properties
Molecular Weight: 355.173 g/mol	logS: -5.68795	SlogP: 4.36132	Reactive groups: 0

Topological Properties
Globularity: 0.0152805	Sterimol/B1: 2.34723	Sterimol/B2: 2.52405	Sterimol/B3: 2.68728
Sterimol/B4: 7.92857	Sterimol/L: 15.4069

Surface and Volume Properties
Accessible surface: 541.207	Positive charged surface: 328.674	Negative charged surface: 212.533	Volume: 289.625
Hydrophobic surface: 472.592	Hydrophilic surface: 68.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.