MMsINC Database Search


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MMsINC code: MMs00633069

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OCc1cc(cc(c1)C)C

InChI:

InChI=1/C20H19ClO3/c1-11-5-12(2)7-15(6-11)10-23-19-9-18-16(8-17(19)21)13(3)14(4)20(22)24-18/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6536 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.61876	SlogP: 5.51464	Reactive groups: 0

Topological Properties
Globularity: 0.0762316	Sterimol/B1: 2.24126	Sterimol/B2: 4.91607	Sterimol/B3: 5.212
Sterimol/B4: 7.2443	Sterimol/L: 17.1206

Surface and Volume Properties
Accessible surface: 603.854	Positive charged surface: 324.625	Negative charged surface: 279.228	Volume: 326.25
Hydrophobic surface: 540.732	Hydrophilic surface: 63.122

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.