MMsINC Database Search


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MMsINC code: MMs01424028

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C22H22ClNO4/c1-2-3-16-12-22(26)28-20-13-18(8-9-19(16)20)27-14-21(25)24-11-10-15-4-6-17(23)7-5-15/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4203 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -6.91845	SlogP: 4.18017	Reactive groups: 0

Topological Properties
Globularity: 0.0222315	Sterimol/B1: 2.0887	Sterimol/B2: 3.49424	Sterimol/B3: 3.87167
Sterimol/B4: 8.56923	Sterimol/L: 22.6477

Surface and Volume Properties
Accessible surface: 703.995	Positive charged surface: 396.799	Negative charged surface: 307.196	Volume: 373.75
Hydrophobic surface: 551.533	Hydrophilic surface: 152.462

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.