MMsINC Database Search


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MMsINC code: MMs03072646

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C(N1CCC(CC1)C(O)=O)c1ccccc1OC

InChI:

InChI=1/C20H22ClNO3/c1-25-18-9-5-3-7-16(18)19(15-6-2-4-8-17(15)21)22-12-10-14(11-13-22)20(23)24/h2-9,14,19H,10-13H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6482 kcal/mol

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

Topological Properties
Globularity: 0.308389	Sterimol/B1: 2.16707	Sterimol/B2: 3.96882	Sterimol/B3: 7.42229
Sterimol/B4: 7.62828	Sterimol/L: 13.1132

Surface and Volume Properties
Accessible surface: 566.521	Positive charged surface: 355.189	Negative charged surface: 211.333	Volume: 337.875
Hydrophobic surface: 475.884	Hydrophilic surface: 90.637

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.