MMsINC Database Search


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MMsINC code: MMs01560675

Type: Neutral
Formula: C₂₀H₂₂ClNO₆

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1cc(OC)c(OC)cc1OC)C

InChI:

InChI=1/C20H22ClNO6/c1-12(13-7-5-6-8-15(13)21)22-19(23)11-28-20(24)14-9-17(26-3)18(27-4)10-16(14)25-2/h5-10,12H,11H2,1-4H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.436 kcal/mol

Physical Properties
Molecular Weight: 407.85 g/mol	logS: -4.91972	SlogP: 3.4955	Reactive groups: 0

Topological Properties
Globularity: 0.0272036	Sterimol/B1: 2.12024	Sterimol/B2: 4.99913	Sterimol/B3: 5.16218
Sterimol/B4: 7.08447	Sterimol/L: 20.426

Surface and Volume Properties
Accessible surface: 692.574	Positive charged surface: 468.719	Negative charged surface: 223.855	Volume: 369.875
Hydrophobic surface: 583.906	Hydrophilic surface: 108.668

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.