MMsINC Database Search


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MMsINC code: MMs00750907

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1ccc2c(OC(=O)C=C2CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7597 kcal/mol

Physical Properties
Molecular Weight: 363.24 g/mol	logS: -7.06395	SlogP: 5.85962	Reactive groups: 0

Topological Properties
Globularity: 0.0576785	Sterimol/B1: 2.43308	Sterimol/B2: 3.99126	Sterimol/B3: 4.4921
Sterimol/B4: 7.17349	Sterimol/L: 17.5012

Surface and Volume Properties
Accessible surface: 602.274	Positive charged surface: 293.613	Negative charged surface: 308.662	Volume: 322.875
Hydrophobic surface: 512.904	Hydrophilic surface: 89.37

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.