MMsINC Database Search


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MMsINC code: MMs02774169

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OC)C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C15H12Cl2O4/c1-19-10-3-5-11(6-4-10)21-15(18)9-7-12(16)14(20-2)13(17)8-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7846 kcal/mol

Physical Properties
Molecular Weight: 327.163 g/mol	logS: -5.06828	SlogP: 4.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0412064	Sterimol/B1: 2.64954	Sterimol/B2: 3.65697	Sterimol/B3: 4.54388
Sterimol/B4: 4.8192	Sterimol/L: 18.3168

Surface and Volume Properties
Accessible surface: 546.497	Positive charged surface: 296.083	Negative charged surface: 250.414	Volume: 279.625
Hydrophobic surface: 496.958	Hydrophilic surface: 49.539

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.