MMsINC Database Search


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MMsINC code: MMs00964653

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC(C)C)=O)c2C)C1

InChI:

InChI=1/C20H22ClNO3/c1-11(2)10-25-20(24)19-12(3)18-16(22-19)8-13(9-17(18)23)14-6-4-5-7-15(14)21/h4-7,11,13,22H,8-10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6006 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.21581	SlogP: 4.70199	Reactive groups: 0

Topological Properties
Globularity: 0.0481821	Sterimol/B1: 2.12311	Sterimol/B2: 3.37395	Sterimol/B3: 5.12903
Sterimol/B4: 8.25134	Sterimol/L: 18.1428

Surface and Volume Properties
Accessible surface: 625.7	Positive charged surface: 366.078	Negative charged surface: 259.623	Volume: 342.125
Hydrophobic surface: 489.082	Hydrophilic surface: 136.618

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.