MMsINC Database Search


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

MMsINC code: MMs02585814

Type: Neutral
Formula: C₂₁H₁₉ClO₅

SMILES:

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

InChI:

InChI=1/C21H19ClO5/c1-3-7-14-10-19(23)26-17-12-18(16(22)11-15(14)17)27-20(21(24)25-2)13-8-5-4-6-9-13/h4-6,8-12,20H,3,7H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.981 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -7.09258	SlogP: 4.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0680659	Sterimol/B1: 2.82634	Sterimol/B2: 3.78154	Sterimol/B3: 4.10645
Sterimol/B4: 7.46646	Sterimol/L: 17.1757

Surface and Volume Properties
Accessible surface: 647.638	Positive charged surface: 363.845	Negative charged surface: 283.793	Volume: 352.625
Hydrophobic surface: 533.993	Hydrophilic surface: 113.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.