MMsINC Database Search


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

MMsINC code: MMs03547439

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C2C1c1c(ccc3c1cc1c4c(ccc1c3)cccc4)C(O)C2O

InChI:

InChI=1/C22H16O3/c23-19-15-8-7-13-9-12-6-5-11-3-1-2-4-14(11)16(12)10-17(13)18(15)21-22(25-21)20(19)24/h1-10,19-24H/t19-,20+,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.56 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.00088	SlogP: 4.185	Reactive groups: 1

Topological Properties
Globularity: 0.0390261	Sterimol/B1: 3.23993	Sterimol/B2: 3.60515	Sterimol/B3: 3.78663
Sterimol/B4: 7.05375	Sterimol/L: 14.7355

Surface and Volume Properties
Accessible surface: 538.282	Positive charged surface: 284.553	Negative charged surface: 220.516	Volume: 309.75
Hydrophobic surface: 434.155	Hydrophilic surface: 104.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.