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MMsINC code: MMs00739397

Type: Neutral
Formula: C₂₁H₁₉ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OC\C=C\c1ccccc1

InChI:

InChI=1/C21H19ClO3/c1-2-7-16-12-21(23)25-19-14-20(18(22)13-17(16)19)24-11-6-10-15-8-4-3-5-9-15/h3-6,8-10,12-14H,2,7,11H2,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7276 kcal/mol

Physical Properties
Molecular Weight: 354.833 g/mol	logS: -7.19023	SlogP: 5.5347	Reactive groups: 0

Topological Properties
Globularity: 0.0288559	Sterimol/B1: 2.49058	Sterimol/B2: 2.90195	Sterimol/B3: 3.76738
Sterimol/B4: 7.94188	Sterimol/L: 19.9519

Surface and Volume Properties
Accessible surface: 631.138	Positive charged surface: 333.346	Negative charged surface: 297.792	Volume: 339
Hydrophobic surface: 522.53	Hydrophilic surface: 108.608

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.