MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00257743

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCCC)=O

InChI:

InChI=1/C16H17ClO3/c1-2-7-19-15-9-14-12(8-13(15)17)10-5-3-4-6-11(10)16(18)20-14/h8-9H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2197 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -5.3604	SlogP: 4.3754	Reactive groups: 0

Topological Properties
Globularity: 0.0205577	Sterimol/B1: 2.9369	Sterimol/B2: 2.96309	Sterimol/B3: 4.25752
Sterimol/B4: 6.42292	Sterimol/L: 16.5538

Surface and Volume Properties
Accessible surface: 523.123	Positive charged surface: 324.062	Negative charged surface: 199.061	Volume: 271.625
Hydrophobic surface: 439.099	Hydrophilic surface: 84.024

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.