MMsINC Database Search


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MMsINC code: MMs01864391

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C20H23ClO3/c1-13(2)6-5-7-14(3)8-9-23-19-12-18-16(11-17(19)21)15(4)10-20(22)24-18/h6,8,10-12H,5,7,9H2,1-4H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3106 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -6.89696	SlogP: 5.7338	Reactive groups: 0

Topological Properties
Globularity: 0.0868747	Sterimol/B1: 3.23337	Sterimol/B2: 5.25559	Sterimol/B3: 5.50071
Sterimol/B4: 5.87949	Sterimol/L: 16.0413

Surface and Volume Properties
Accessible surface: 644.282	Positive charged surface: 360.581	Negative charged surface: 283.7	Volume: 341.375
Hydrophobic surface: 544.158	Hydrophilic surface: 100.124

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.