MMsINC Database Search


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MMsINC code: MMs01365827

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C22H22ClNO4/c23-16-12-10-15(11-13-16)21(26)18-8-4-5-9-19(18)22(27)28-14-20(25)24-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6559 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -6.21742	SlogP: 4.1767	Reactive groups: 0

Topological Properties
Globularity: 0.0513041	Sterimol/B1: 2.63286	Sterimol/B2: 3.53495	Sterimol/B3: 4.66129
Sterimol/B4: 10.5616	Sterimol/L: 17.2534

Surface and Volume Properties
Accessible surface: 678.291	Positive charged surface: 392.786	Negative charged surface: 285.506	Volume: 372.375
Hydrophobic surface: 585.203	Hydrophilic surface: 93.088

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.