MMsINC Database Search


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MMsINC code: MMs01857353

Type: Neutral
Formula: C₁₈H₂₂ClNO₆

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)C1N(CC(O)C1)C(OCC(C)C)=O

InChI:

InChI=1/C18H22ClNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9008 kcal/mol

Physical Properties
Molecular Weight: 383.828 g/mol	logS: -3.85447	SlogP: 2.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0349808	Sterimol/B1: 1.97474	Sterimol/B2: 2.87353	Sterimol/B3: 3.49023
Sterimol/B4: 9.88899	Sterimol/L: 19.5782

Surface and Volume Properties
Accessible surface: 672.331	Positive charged surface: 409.704	Negative charged surface: 262.626	Volume: 347.75
Hydrophobic surface: 494.494	Hydrophilic surface: 177.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.