MMsINC Database Search


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

MMsINC code: MMs00867759

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1cc(OC(C(OCCCC)=O)C)cc2

InChI:

InChI=1/C23H24O7/c1-4-5-12-27-23(25)15(2)29-18-10-11-19-20(13-18)28-14-21(22(19)24)30-17-8-6-16(26-3)7-9-17/h6-11,13-15H,4-5,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.144 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -6.18087	SlogP: 4.3013	Reactive groups: 1

Topological Properties
Globularity: 0.0314418	Sterimol/B1: 3.0089	Sterimol/B2: 3.39227	Sterimol/B3: 4.33349
Sterimol/B4: 9.26036	Sterimol/L: 22.1965

Surface and Volume Properties
Accessible surface: 733.271	Positive charged surface: 474.418	Negative charged surface: 258.853	Volume: 388.5
Hydrophobic surface: 596.855	Hydrophilic surface: 136.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.