MMsINC Database Search


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MMsINC code: MMs03689315

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NC(CC)c1ccc(cc1)C

InChI:

InChI=1/C22H22ClNO4/c1-4-18(15-7-5-13(2)6-8-15)24-21(25)12-27-20-11-19-16(10-17(20)23)14(3)9-22(26)28-19/h5-11,18H,4,12H2,1-3H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.478 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -6.82944	SlogP: 4.71252	Reactive groups: 0

Topological Properties
Globularity: 0.0343886	Sterimol/B1: 2.12727	Sterimol/B2: 2.34484	Sterimol/B3: 4.71175
Sterimol/B4: 8.85776	Sterimol/L: 20.0905

Surface and Volume Properties
Accessible surface: 687.504	Positive charged surface: 378.213	Negative charged surface: 309.29	Volume: 374.625
Hydrophobic surface: 570.57	Hydrophilic surface: 116.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.