MMsINC Database Search


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MMsINC code: MMs01857350

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5481 kcal/mol

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

Topological Properties
Globularity: 0.051294	Sterimol/B1: 2.3061	Sterimol/B2: 2.57261	Sterimol/B3: 4.17556
Sterimol/B4: 9.48976	Sterimol/L: 19.3802

Surface and Volume Properties
Accessible surface: 668.495	Positive charged surface: 404.218	Negative charged surface: 264.277	Volume: 346.75
Hydrophobic surface: 484.284	Hydrophilic surface: 184.211

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.