MMsINC Database Search


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MMsINC code: MMs01472890

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1ccc(cc1OCC(=O)NCc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-11-2-7-14(18)15(8-11)21-10-16(20)19-9-12-3-5-13(17)6-4-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.851 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.31823	SlogP: 4.26342	Reactive groups: 0

Topological Properties
Globularity: 0.0414806	Sterimol/B1: 1.969	Sterimol/B2: 3.61787	Sterimol/B3: 3.61974
Sterimol/B4: 8.02277	Sterimol/L: 17.7808

Surface and Volume Properties
Accessible surface: 585.237	Positive charged surface: 281.733	Negative charged surface: 303.504	Volume: 294.375
Hydrophobic surface: 526.625	Hydrophilic surface: 58.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.