MMsINC Database Search


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MMsINC code: MMs01427955

Type: Neutral
Formula: C₂₀H₂₀ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)CCC(=O)c2cc(OCC)c(O)cc2)ccc1

InChI:

InChI=1/C20H20ClNO6/c1-2-27-18-10-13(6-7-17(18)24)16(23)8-9-20(26)28-12-19(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,24H,2,8-9,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1632 kcal/mol

Physical Properties
Molecular Weight: 405.834 g/mol	logS: -4.60816	SlogP: 3.5891	Reactive groups: 1

Topological Properties
Globularity: 0.00859353	Sterimol/B1: 2.56392	Sterimol/B2: 2.89937	Sterimol/B3: 3.32742
Sterimol/B4: 7.5893	Sterimol/L: 23.4885

Surface and Volume Properties
Accessible surface: 710.812	Positive charged surface: 417.14	Negative charged surface: 293.672	Volume: 362.875
Hydrophobic surface: 516.596	Hydrophilic surface: 194.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.