MMsINC Database Search


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

MMsINC code: MMs02565557

Type: Neutral
Formula: C₂₈H₂₂O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccc(cc1)C

InChI:

InChI=1/C28H22O3/c1-18-10-13-21(14-11-18)27-28(26(29)24-15-12-19(2)16-25(24)31-27)30-17-22-8-5-7-20-6-3-4-9-23(20)22/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.81 kcal/mol

Physical Properties
Molecular Weight: 406.481 g/mol	logS: -9.22852	SlogP: 6.88374	Reactive groups: 1

Topological Properties
Globularity: 0.112478	Sterimol/B1: 2.39944	Sterimol/B2: 4.42583	Sterimol/B3: 5.18587
Sterimol/B4: 10.0093	Sterimol/L: 17.8895

Surface and Volume Properties
Accessible surface: 703.122	Positive charged surface: 394.134	Negative charged surface: 298.173	Volume: 399.625
Hydrophobic surface: 666.251	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.