MMsINC Database Search


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

MMsINC code: MMs02469787

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O1C(=CC(=CC1=O)C)\C=C(\C=C/c1ccc(C)c(C)c1C)/C

InChI:

InChI=1/C20H22O2/c1-13(10-19-11-14(2)12-20(21)22-19)6-8-18-9-7-15(3)16(4)17(18)5/h6-12H,1-5H3/b8-6-,13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.549 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -7.03395	SlogP: 4.95836	Reactive groups: 0

Topological Properties
Globularity: 0.117225	Sterimol/B1: 2.34717	Sterimol/B2: 2.98084	Sterimol/B3: 5.76678
Sterimol/B4: 7.09477	Sterimol/L: 15.5724

Surface and Volume Properties
Accessible surface: 551.952	Positive charged surface: 330.503	Negative charged surface: 221.448	Volume: 307.875
Hydrophobic surface: 502.746	Hydrophilic surface: 49.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.