MMsINC Database Search


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MMsINC code: MMs03073030

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(-c2[nH]c3c(cc(cc3)C(C)C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C20H20ClNO3/c1-11(2)12-4-6-17-14(8-12)15(10-19(23)24)20(22-17)16-9-13(21)5-7-18(16)25-3/h4-9,11,22H,10H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9381 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -6.38986	SlogP: 5.24737	Reactive groups: 0

Topological Properties
Globularity: 0.0879286	Sterimol/B1: 2.77516	Sterimol/B2: 4.64858	Sterimol/B3: 5.18514
Sterimol/B4: 6.0292	Sterimol/L: 15.9871

Surface and Volume Properties
Accessible surface: 592.807	Positive charged surface: 355.501	Negative charged surface: 233.724	Volume: 336.625
Hydrophobic surface: 463.768	Hydrophilic surface: 129.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.