MMsINC Database Search


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MMsINC code: MMs00080153

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C16H15Cl2NO2/c1-10-4-3-5-14(11(10)2)19-16(20)9-21-15-8-12(17)6-7-13(15)18/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3321 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.53466	SlogP: 4.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0150861	Sterimol/B1: 2.66433	Sterimol/B2: 3.12792	Sterimol/B3: 4.25494
Sterimol/B4: 5.67255	Sterimol/L: 17.0337

Surface and Volume Properties
Accessible surface: 555.088	Positive charged surface: 260.416	Negative charged surface: 294.672	Volume: 289.75
Hydrophobic surface: 515.536	Hydrophilic surface: 39.552

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.