MMsINC Database Search


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

MMsINC code: MMs03219163

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O(C(=O)C)c1c2c(c3CCc4c3c1ccc4)ccc1cc(OC)ccc12

InChI:

InChI=1/C23H18O3/c1-13(24)26-23-20-5-3-4-14-6-9-18(21(14)20)19-10-7-15-12-16(25-2)8-11-17(15)22(19)23/h3-5,7-8,10-12H,6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.038 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -8.26822	SlogP: 5.17864	Reactive groups: 0

Topological Properties
Globularity: 0.0251681	Sterimol/B1: 2.2207	Sterimol/B2: 2.89005	Sterimol/B3: 3.28393
Sterimol/B4: 9.38148	Sterimol/L: 16.1155

Surface and Volume Properties
Accessible surface: 556.95	Positive charged surface: 325.684	Negative charged surface: 202.668	Volume: 328
Hydrophobic surface: 517.134	Hydrophilic surface: 39.816

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.