MMsINC Database Search


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MMsINC code: MMs01076074

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C17H12Cl2N2O3/c1-9-14(17(23)20-10-5-7-11(22)8-6-10)16(21-24-9)15-12(18)3-2-4-13(15)19/h2-8,22H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8984 kcal/mol

Physical Properties
Molecular Weight: 363.2 g/mol	logS: -5.81642	SlogP: 4.91472	Reactive groups: 0

Topological Properties
Globularity: 0.140226	Sterimol/B1: 2.34766	Sterimol/B2: 4.20464	Sterimol/B3: 4.79527
Sterimol/B4: 10.0282	Sterimol/L: 13.6809

Surface and Volume Properties
Accessible surface: 554.551	Positive charged surface: 247.217	Negative charged surface: 307.334	Volume: 305
Hydrophobic surface: 463.074	Hydrophilic surface: 91.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.