MMsINC Database Search


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MMsINC code: MMs00624528

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H15Cl2NO3/c1-3-22-15-13(17)8-10(9-14(15)18)16(20)19-11-4-6-12(21-2)7-5-11/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1513 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -5.25142	SlogP: 4.653	Reactive groups: 0

Topological Properties
Globularity: 0.0183769	Sterimol/B1: 2.65247	Sterimol/B2: 3.71099	Sterimol/B3: 3.76233
Sterimol/B4: 5.39921	Sterimol/L: 19.2505

Surface and Volume Properties
Accessible surface: 571.126	Positive charged surface: 309.696	Negative charged surface: 261.43	Volume: 301.125
Hydrophobic surface: 493.611	Hydrophilic surface: 77.515

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.