MMsINC Database Search


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MMsINC code: MMs01868644

Type: Neutral
Formula: C₂₃H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CCN1Cc2c3OC(=O)C4=C(CCCC4)c3ccc2OC1

InChI:

InChI=1/C23H22ClNO3/c24-16-7-5-15(6-8-16)11-12-25-13-20-21(27-14-25)10-9-18-17-3-1-2-4-19(17)23(26)28-22(18)20/h5-10H,1-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9208 kcal/mol

Physical Properties
Molecular Weight: 395.886 g/mol	logS: -6.38658	SlogP: 5.24757	Reactive groups: 0

Topological Properties
Globularity: 0.0277322	Sterimol/B1: 2.33926	Sterimol/B2: 3.89305	Sterimol/B3: 4.51989
Sterimol/B4: 6.34366	Sterimol/L: 20.6369

Surface and Volume Properties
Accessible surface: 650.442	Positive charged surface: 394.815	Negative charged surface: 255.627	Volume: 368.5
Hydrophobic surface: 569.808	Hydrophilic surface: 80.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.