MMsINC Database Search


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MMsINC code: MMs01462079

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₅

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H16Cl2N2O5/c1-9-11(18)7-20-16(15(9)19)21-14(22)8-26-17(23)10-4-5-12(24-2)13(6-10)25-3/h4-7H,8H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.979 kcal/mol

Physical Properties
Molecular Weight: 399.23 g/mol	logS: -4.54597	SlogP: 3.50952	Reactive groups: 0

Topological Properties
Globularity: 0.00541486	Sterimol/B1: 2.37694	Sterimol/B2: 2.512	Sterimol/B3: 4.19376
Sterimol/B4: 5.34995	Sterimol/L: 19.1527

Surface and Volume Properties
Accessible surface: 647.548	Positive charged surface: 403.187	Negative charged surface: 244.361	Volume: 337.875
Hydrophobic surface: 534.12	Hydrophilic surface: 113.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.