MMsINC Database Search


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MMsINC code: MMs02274027

Type: Neutral
Formula: C₁₈H₁₂Cl₃NO₂

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(OCC)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H12Cl3NO2/c1-2-24-18(23)14-9-16(10-3-5-11(19)6-4-10)22-17-13(14)7-12(20)8-15(17)21/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4755 kcal/mol

Physical Properties
Molecular Weight: 380.658 g/mol	logS: -7.28041	SlogP: 6.0387	Reactive groups: 0

Topological Properties
Globularity: 0.00892844	Sterimol/B1: 1.969	Sterimol/B2: 2.42649	Sterimol/B3: 2.54482
Sterimol/B4: 10.9751	Sterimol/L: 14.5634

Surface and Volume Properties
Accessible surface: 600.219	Positive charged surface: 238.696	Negative charged surface: 350.415	Volume: 321.5
Hydrophobic surface: 527.579	Hydrophilic surface: 72.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.