MMsINC Database Search


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MMsINC code: MMs00821850

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1-c1c(C(OCC)=O)c(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C19H19Cl2NO4/c1-5-25-18(23)15-10(3)22-11(4)16(19(24)26-6-2)17(15)13-8-7-12(20)9-14(13)21/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.151 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.06636	SlogP: 5.02564	Reactive groups: 0

Topological Properties
Globularity: 0.116108	Sterimol/B1: 3.81668	Sterimol/B2: 4.52471	Sterimol/B3: 6.60842
Sterimol/B4: 6.77021	Sterimol/L: 15.6148

Surface and Volume Properties
Accessible surface: 628.198	Positive charged surface: 351.306	Negative charged surface: 276.892	Volume: 351.125
Hydrophobic surface: 530.869	Hydrophilic surface: 97.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.