MMsINC Database Search


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MMsINC code: MMs01626021

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C15H13Cl2NO3/c1-20-12-3-4-14(21-2)13(8-12)18-15(19)9-5-10(16)7-11(17)6-9/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.04 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.92421	SlogP: 4.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0199562	Sterimol/B1: 2.53057	Sterimol/B2: 2.91065	Sterimol/B3: 3.0874
Sterimol/B4: 8.64736	Sterimol/L: 14.8205

Surface and Volume Properties
Accessible surface: 547.171	Positive charged surface: 293.328	Negative charged surface: 253.842	Volume: 280.625
Hydrophobic surface: 496.975	Hydrophilic surface: 50.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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.