MMsINC Database Search


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MMsINC code: MMs01439198

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(cc1OC)C)=O)C

InChI:

InChI=1/C17H16Cl2O4/c1-10-4-6-15(16(8-10)21-3)23-17(20)11(2)22-14-7-5-12(18)9-13(14)19/h4-9,11H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.013 kcal/mol

Physical Properties
Molecular Weight: 355.217 g/mol	logS: -5.89585	SlogP: 4.68332	Reactive groups: 0

Topological Properties
Globularity: 0.0702498	Sterimol/B1: 4.15267	Sterimol/B2: 4.65118	Sterimol/B3: 4.77009
Sterimol/B4: 4.96153	Sterimol/L: 17.8942

Surface and Volume Properties
Accessible surface: 605.45	Positive charged surface: 311.53	Negative charged surface: 293.92	Volume: 315.375
Hydrophobic surface: 551.003	Hydrophilic surface: 54.447

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.