MMsINC Database Search


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MMsINC code: MMs00175889

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2cc3C=CC(Oc3cc2)=O)c1OC

InChI:

InChI=1/C17H11Cl2NO4/c1-23-16-12(7-10(18)8-13(16)19)17(22)20-11-3-4-14-9(6-11)2-5-15(21)24-14/h2-8H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.488 kcal/mol

Physical Properties
Molecular Weight: 364.184 g/mol	logS: -6.25995	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0182871	Sterimol/B1: 2.34339	Sterimol/B2: 2.76299	Sterimol/B3: 3.27729
Sterimol/B4: 8.00286	Sterimol/L: 16.6201

Surface and Volume Properties
Accessible surface: 565.979	Positive charged surface: 257.003	Negative charged surface: 308.975	Volume: 300.5
Hydrophobic surface: 463.12	Hydrophilic surface: 102.859

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.