MMsINC Database Search


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MMsINC code: MMs02693750

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C15H12Cl2O4/c1-19-11-3-5-12(6-4-11)21-15(18)9-20-14-7-2-10(16)8-13(14)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1832 kcal/mol

Physical Properties
Molecular Weight: 327.163 g/mol	logS: -5.09472	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.0359542	Sterimol/B1: 2.47228	Sterimol/B2: 3.77898	Sterimol/B3: 4.2249
Sterimol/B4: 4.68739	Sterimol/L: 19.5936

Surface and Volume Properties
Accessible surface: 559.399	Positive charged surface: 274.974	Negative charged surface: 284.426	Volume: 277.75
Hydrophobic surface: 509.121	Hydrophilic surface: 50.278

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.