MMsINC Database Search


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MMsINC code: MMs03566538

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(cc1)C(=O)C)=O)C

InChI:

InChI=1/C17H14Cl2O4/c1-10(20)12-3-6-14(7-4-12)23-17(21)11(2)22-16-8-5-13(18)9-15(16)19/h3-9,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2857 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.68382	SlogP: 4.5689	Reactive groups: 0

Topological Properties
Globularity: 0.0577754	Sterimol/B1: 1.98634	Sterimol/B2: 3.40307	Sterimol/B3: 5.11324
Sterimol/B4: 5.6897	Sterimol/L: 19.479

Surface and Volume Properties
Accessible surface: 590.344	Positive charged surface: 255.803	Negative charged surface: 334.541	Volume: 306
Hydrophobic surface: 495.962	Hydrophilic surface: 94.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.