MMsINC Database Search


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MMsINC code: MMs00965045

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC)=O)c2CCC)C1

InChI:

InChI=1/C20H22ClNO3/c1-3-7-14-18-16(22-19(14)20(24)25-4-2)10-12(11-17(18)23)13-8-5-6-9-15(13)21/h5-6,8-9,12,22H,3-4,7,10-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7413 kcal/mol

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

Topological Properties
Globularity: 0.0621284	Sterimol/B1: 2.17591	Sterimol/B2: 3.58388	Sterimol/B3: 5.25951
Sterimol/B4: 9.99713	Sterimol/L: 17.013

Surface and Volume Properties
Accessible surface: 626.92	Positive charged surface: 387.042	Negative charged surface: 239.878	Volume: 343.125
Hydrophobic surface: 489.393	Hydrophilic surface: 137.527

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.