MMsINC Database Search


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MMsINC code: MMs00853893

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1cc(C(CC(=O)N2CCCCC2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H22ClNO2/c21-16-9-10-19(23)18(13-16)17(15-7-3-1-4-8-15)14-20(24)22-11-5-2-6-12-22/h1,3-4,7-10,13,17,23H,2,5-6,11-12,14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3554 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -4.13736	SlogP: 4.5801	Reactive groups: 0

Topological Properties
Globularity: 0.199025	Sterimol/B1: 2.46875	Sterimol/B2: 4.23648	Sterimol/B3: 5.32112
Sterimol/B4: 8.19961	Sterimol/L: 14.1754

Surface and Volume Properties
Accessible surface: 591.772	Positive charged surface: 364.986	Negative charged surface: 226.786	Volume: 334.5
Hydrophobic surface: 533.37	Hydrophilic surface: 58.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.