MMsINC Database Search


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MMsINC code: MMs02675104

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(C)c(OC(=O)Nc2cc(Cl)ccc2C)c(c1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-9-4-5-12(17)8-14(9)19-16(20)21-15-10(2)6-13(18)7-11(15)3/h4-8H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0385 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.34611	SlogP: 5.52956	Reactive groups: 0

Topological Properties
Globularity: 0.122882	Sterimol/B1: 2.7368	Sterimol/B2: 3.06527	Sterimol/B3: 5.49898
Sterimol/B4: 6.93272	Sterimol/L: 15.5159

Surface and Volume Properties
Accessible surface: 550.905	Positive charged surface: 247.359	Negative charged surface: 303.546	Volume: 290.25
Hydrophobic surface: 521.464	Hydrophilic surface: 29.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.