MMsINC Database Search


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MMsINC code: MMs00196141

Type: Neutral
Formula: C₂₀H₁₈ClNO₆

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)C1N(CC(O)C1)C(Oc1ccccc1)=O

InChI:

InChI=1/C20H18ClNO6/c21-14-8-6-13(7-9-14)18(24)12-27-19(25)17-10-15(23)11-22(17)20(26)28-16-4-2-1-3-5-16/h1-9,15,17,23H,10-12H2/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.418 kcal/mol

Physical Properties
Molecular Weight: 403.818 g/mol	logS: -4.85605	SlogP: 2.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0620115	Sterimol/B1: 2.53386	Sterimol/B2: 3.58748	Sterimol/B3: 3.89854
Sterimol/B4: 10.7862	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 681.184	Positive charged surface: 376.029	Negative charged surface: 305.155	Volume: 355.375
Hydrophobic surface: 549.86	Hydrophilic surface: 131.324

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.