MMsINC Database Search


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

MMsINC code: MMs00677159

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1ccc(cc1)COc1c2c(OC(=O)C=C2CC)cc(c1)C

InChI:

InChI=1/C19H17ClO3/c1-3-14-10-18(21)23-17-9-12(2)8-16(19(14)17)22-11-13-4-6-15(20)7-5-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3575 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.64311	SlogP: 5.20622	Reactive groups: 0

Topological Properties
Globularity: 0.0936604	Sterimol/B1: 2.45663	Sterimol/B2: 3.13398	Sterimol/B3: 4.84763
Sterimol/B4: 7.90945	Sterimol/L: 15.3006

Surface and Volume Properties
Accessible surface: 553.036	Positive charged surface: 289.165	Negative charged surface: 263.871	Volume: 308
Hydrophobic surface: 466.093	Hydrophilic surface: 86.943

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.