MMsINC Database Search


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MMsINC code: MMs00567746

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(OCC(=O)NC(CC(OCC)=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H22ClNO4/c1-3-25-20(24)12-18(15-6-4-14(2)5-7-15)22-19(23)13-26-17-10-8-16(21)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0403 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.20124	SlogP: 3.93342	Reactive groups: 1

Topological Properties
Globularity: 0.0858615	Sterimol/B1: 2.48901	Sterimol/B2: 3.31503	Sterimol/B3: 4.10355
Sterimol/B4: 13.2556	Sterimol/L: 16.8814

Surface and Volume Properties
Accessible surface: 687.73	Positive charged surface: 391.124	Negative charged surface: 296.606	Volume: 356.5
Hydrophobic surface: 592.731	Hydrophilic surface: 94.999

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.