MMsINC Database Search


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MMsINC code: MMs00780270

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C=C(c2cc1)CCCC

InChI:

InChI=1/C20H19ClO3/c1-2-3-6-14-11-20(22)24-19-12-16(9-10-17(14)19)23-13-15-7-4-5-8-18(15)21/h4-5,7-12H,2-3,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.164 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -7.19963	SlogP: 5.678	Reactive groups: 0

Topological Properties
Globularity: 0.0273538	Sterimol/B1: 2.2021	Sterimol/B2: 2.53961	Sterimol/B3: 4.19869
Sterimol/B4: 9.10407	Sterimol/L: 17.513

Surface and Volume Properties
Accessible surface: 600.369	Positive charged surface: 327.155	Negative charged surface: 273.215	Volume: 324.25
Hydrophobic surface: 507.137	Hydrophilic surface: 93.232

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.