MMsINC Database Search


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MMsINC code: MMs03419644

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)c1n(C)c(CC(OCC)=O)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H22ClNO5/c1-5-26-16(23)11-15-17(20(25)27-6-2)12(3)18(22(15)4)19(24)13-7-9-14(21)10-8-13/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6038 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -4.47487	SlogP: 3.85939	Reactive groups: 1

Topological Properties
Globularity: 0.114214	Sterimol/B1: 2.13992	Sterimol/B2: 3.92202	Sterimol/B3: 5.04373
Sterimol/B4: 10.194	Sterimol/L: 17.9102

Surface and Volume Properties
Accessible surface: 687.204	Positive charged surface: 410.5	Negative charged surface: 276.704	Volume: 368.75
Hydrophobic surface: 555.727	Hydrophilic surface: 131.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.