MMsINC Database Search


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MMsINC code: MMs01244495

Type: Neutral
Formula: C₂₃H₁₇ClO₃

SMILES:

Clc1ccc(cc1)COc1c2c(OC(=O)C=C2c2ccccc2)cc(c1)C

InChI:

InChI=1/C23H17ClO3/c1-15-11-20(26-14-16-7-9-18(24)10-8-16)23-19(17-5-3-2-4-6-17)13-22(25)27-21(23)12-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.643 kcal/mol

Physical Properties
Molecular Weight: 376.839 g/mol	logS: -7.57498	SlogP: 5.66181	Reactive groups: 0

Topological Properties
Globularity: 0.104767	Sterimol/B1: 2.21701	Sterimol/B2: 3.54006	Sterimol/B3: 3.70486
Sterimol/B4: 8.81736	Sterimol/L: 15.3515

Surface and Volume Properties
Accessible surface: 573.395	Positive charged surface: 302.805	Negative charged surface: 270.59	Volume: 353.375
Hydrophobic surface: 503.207	Hydrophilic surface: 70.188

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.