MMsINC Database Search


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

MMsINC code: MMs02300272

Type: Neutral
Formula: C₂₄H₂₂O₅

SMILES:

O1C(=C\C(=C\c2cc(OC)c(OC(=O)C)cc2)\C1=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C24H22O5/c1-15(25)28-21-10-7-16(12-23(21)27-2)11-20-14-22(29-24(20)26)19-9-8-17-5-3-4-6-18(17)13-19/h7-14H,3-6H2,1-2H3/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.574 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -7.37048	SlogP: 4.48054	Reactive groups: 0

Topological Properties
Globularity: 0.0203492	Sterimol/B1: 2.48417	Sterimol/B2: 2.85038	Sterimol/B3: 3.85761
Sterimol/B4: 6.92489	Sterimol/L: 21.6454

Surface and Volume Properties
Accessible surface: 684.111	Positive charged surface: 449.17	Negative charged surface: 234.94	Volume: 371.75
Hydrophobic surface: 593.765	Hydrophilic surface: 90.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.