MMsINC Database Search


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

MMsINC code: MMs02565458

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C27H20O3/c1-18-14-15-23-24(16-18)30-26(20-9-3-2-4-10-20)27(25(23)28)29-17-21-12-7-11-19-8-5-6-13-22(19)21/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.202 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -8.7546	SlogP: 6.57532	Reactive groups: 1

Topological Properties
Globularity: 0.111315	Sterimol/B1: 3.84156	Sterimol/B2: 4.22182	Sterimol/B3: 5.23038
Sterimol/B4: 7.56572	Sterimol/L: 17.977

Surface and Volume Properties
Accessible surface: 674.857	Positive charged surface: 369.537	Negative charged surface: 294.505	Volume: 387.875
Hydrophobic surface: 637.986	Hydrophilic surface: 36.871

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.