MMsINC Database Search


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MMsINC code: MMs00746488

Type: Neutral
Formula: C₂₁H₁₉ClO₃

SMILES:

ClC(COc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=C

InChI:

InChI=1/C21H19ClO3/c1-13(22)12-24-19-10-9-17-14(2)18(11-16-7-5-4-6-8-16)21(23)25-20(17)15(19)3/h4-10H,1,11-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.436 kcal/mol

Physical Properties
Molecular Weight: 354.833 g/mol	logS: -6.47827	SlogP: 5.17039	Reactive groups: 0

Topological Properties
Globularity: 0.0914178	Sterimol/B1: 2.16735	Sterimol/B2: 2.48081	Sterimol/B3: 5.73589
Sterimol/B4: 6.86855	Sterimol/L: 17.3186

Surface and Volume Properties
Accessible surface: 603.62	Positive charged surface: 314.954	Negative charged surface: 288.666	Volume: 339.125
Hydrophobic surface: 520.275	Hydrophilic surface: 83.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.