MMsINC Database Search


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MMsINC code: MMs03744284

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H22ClNO3/c1-25-18-8-7-16(21)13-17(18)19(14-5-3-2-4-6-14)22-11-9-15(10-12-22)20(23)24/h2-8,13,15,19H,9-12H2,1H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3904 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.1136	SlogP: 4.3301	Reactive groups: 0

Topological Properties
Globularity: 0.198237	Sterimol/B1: 2.37368	Sterimol/B2: 4.04797	Sterimol/B3: 7.2882
Sterimol/B4: 7.6666	Sterimol/L: 14.5755

Surface and Volume Properties
Accessible surface: 592.826	Positive charged surface: 367.6	Negative charged surface: 225.226	Volume: 339.5
Hydrophobic surface: 501.788	Hydrophilic surface: 91.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.