MMsINC Database Search


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

MMsINC code: MMs00865304

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

o1c2c(cc(OCC=C(C)C)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C23H24O5/c1-5-26-23(24)21-19-14-18(27-13-12-15(2)3)10-11-20(19)28-22(21)16-6-8-17(25-4)9-7-16/h6-12,14H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.921 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.19212	SlogP: 5.6301	Reactive groups: 0

Topological Properties
Globularity: 0.0216944	Sterimol/B1: 2.1134	Sterimol/B2: 2.42842	Sterimol/B3: 4.54166
Sterimol/B4: 9.48127	Sterimol/L: 21.5179

Surface and Volume Properties
Accessible surface: 702.358	Positive charged surface: 454.331	Negative charged surface: 242.614	Volume: 378.375
Hydrophobic surface: 604.302	Hydrophilic surface: 98.056

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.