MMsINC Database Search


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MMsINC code: MMs00748877

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1ccc2c(OC(=O)C(C)=C2C)c1C

InChI:

InChI=1/C19H16Cl2O3/c1-10-11(2)19(22)24-18-12(3)17(7-5-14(10)18)23-9-13-4-6-15(20)16(21)8-13/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8552 kcal/mol

Physical Properties
Molecular Weight: 363.24 g/mol	logS: -6.56568	SlogP: 5.85962	Reactive groups: 0

Topological Properties
Globularity: 0.0450267	Sterimol/B1: 2.0296	Sterimol/B2: 3.70998	Sterimol/B3: 4.65235
Sterimol/B4: 6.63184	Sterimol/L: 18.447

Surface and Volume Properties
Accessible surface: 602.18	Positive charged surface: 290.452	Negative charged surface: 311.729	Volume: 322.875
Hydrophobic surface: 545.608	Hydrophilic surface: 56.572

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.