MMsINC Database Search


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MMsINC code: MMs01270839

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)C(OC(=O)COc1ccc(OCC)cc1)C

InChI:

InChI=1/C18H18Cl2N2O5/c1-3-25-13-4-6-14(7-5-13)26-10-16(23)27-11(2)18(24)22-17-15(20)8-12(19)9-21-17/h4-9,11H,3,10H2,1-2H3,(H,21,22,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9767 kcal/mol

Physical Properties
Molecular Weight: 413.257 g/mol	logS: -5.06636	SlogP: 3.7363	Reactive groups: 1

Topological Properties
Globularity: 0.017888	Sterimol/B1: 3.35971	Sterimol/B2: 3.58869	Sterimol/B3: 3.98634
Sterimol/B4: 6.03672	Sterimol/L: 22.238

Surface and Volume Properties
Accessible surface: 696.193	Positive charged surface: 375.019	Negative charged surface: 321.174	Volume: 356.375
Hydrophobic surface: 552.345	Hydrophilic surface: 143.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.