MMsINC Database Search


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

MMsINC code: MMs02472180

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)C2=CCCC2(CC(OC)=O)C)cc1

InChI:

InChI=1/C20H22O3/c1-20(13-19(21)23-3)10-4-5-18(20)16-7-6-15-12-17(22-2)9-8-14(15)11-16/h5-9,11-12H,4,10,13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3586 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.22333	SlogP: 4.595	Reactive groups: 1

Topological Properties
Globularity: 0.067233	Sterimol/B1: 1.969	Sterimol/B2: 4.24182	Sterimol/B3: 5.38678
Sterimol/B4: 6.30506	Sterimol/L: 16.8916

Surface and Volume Properties
Accessible surface: 566.332	Positive charged surface: 399.606	Negative charged surface: 157.113	Volume: 315.375
Hydrophobic surface: 501.154	Hydrophilic surface: 65.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.