MMsINC Database Search


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MMsINC code: MMs00530946

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C20H17Cl2NO4/c1-4-26-20(25)18-11(2)23(3)17-8-6-13(10-15(17)18)27-19(24)14-7-5-12(21)9-16(14)22/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0994 kcal/mol

Physical Properties
Molecular Weight: 406.265 g/mol	logS: -6.17376	SlogP: 5.54862	Reactive groups: 0

Topological Properties
Globularity: 0.0712702	Sterimol/B1: 2.52826	Sterimol/B2: 2.54286	Sterimol/B3: 6.04031
Sterimol/B4: 10.2903	Sterimol/L: 17.5843

Surface and Volume Properties
Accessible surface: 667.731	Positive charged surface: 339.406	Negative charged surface: 323.368	Volume: 357.875
Hydrophobic surface: 585.065	Hydrophilic surface: 82.666

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.