MMsINC Database Search


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MMsINC code: MMs01245809

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1cc(Cl)ccc1OC)C)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-10(24-17(22)12-5-3-4-6-13(12)19)16(21)20-14-9-11(18)7-8-15(14)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9682 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.60921	SlogP: 4.186	Reactive groups: 0

Topological Properties
Globularity: 0.0326228	Sterimol/B1: 2.22223	Sterimol/B2: 2.48953	Sterimol/B3: 4.61592
Sterimol/B4: 8.57931	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 609.866	Positive charged surface: 315.859	Negative charged surface: 294.006	Volume: 315.25
Hydrophobic surface: 528.746	Hydrophilic surface: 81.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.