MMsINC Database Search


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MMsINC code: MMs00637079

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OCC(C)C)=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9946 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.43893	SlogP: 4.47872	Reactive groups: 0

Topological Properties
Globularity: 0.017113	Sterimol/B1: 2.17546	Sterimol/B2: 2.34393	Sterimol/B3: 4.0859
Sterimol/B4: 7.91735	Sterimol/L: 22.398

Surface and Volume Properties
Accessible surface: 680.071	Positive charged surface: 395.545	Negative charged surface: 284.526	Volume: 355.625
Hydrophobic surface: 547.597	Hydrophilic surface: 132.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.