MMsINC Database Search


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MMsINC code: MMs00964382

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCC)=O)c2CCC)C1

InChI:

InChI=1/C20H22ClNO3/c1-3-5-15-18-16(22-19(15)20(24)25-4-2)10-13(11-17(18)23)12-6-8-14(21)9-7-12/h6-9,13,22H,3-5,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1237 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.84271	SlogP: 4.70994	Reactive groups: 0

Topological Properties
Globularity: 0.0572235	Sterimol/B1: 2.18048	Sterimol/B2: 3.51929	Sterimol/B3: 4.13043
Sterimol/B4: 10.0007	Sterimol/L: 18.183

Surface and Volume Properties
Accessible surface: 632.695	Positive charged surface: 388.519	Negative charged surface: 244.176	Volume: 342.25
Hydrophobic surface: 497.049	Hydrophilic surface: 135.646

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.