MMsINC Database Search


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MMsINC code: MMs03105631

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₂

SMILES:

Clc1cc(-n2c(cc(C(OC)=O)c2C)-c2cc(C)c(cc2)C)ccc1Cl

InChI:

InChI=1/C21H19Cl2NO2/c1-12-5-6-15(9-13(12)2)20-11-17(21(25)26-4)14(3)24(20)16-7-8-18(22)19(23)10-16/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.682 kcal/mol

Physical Properties
Molecular Weight: 388.294 g/mol	logS: -7.05269	SlogP: 6.16296	Reactive groups: 0

Topological Properties
Globularity: 0.0661374	Sterimol/B1: 2.92053	Sterimol/B2: 4.33543	Sterimol/B3: 5.09104
Sterimol/B4: 9.46669	Sterimol/L: 14.7158

Surface and Volume Properties
Accessible surface: 627.479	Positive charged surface: 331.085	Negative charged surface: 296.394	Volume: 358.375
Hydrophobic surface: 586.872	Hydrophilic surface: 40.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.