MMsINC Database Search


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

MMsINC code: MMs02286807

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O=C1c2cc(ccc2CC1Cc1cc(ccc1C(OC)=O)C)C

InChI:

InChI=1/C20H20O3/c1-12-5-7-17(20(22)23-3)15(8-12)11-16-10-14-6-4-13(2)9-18(14)19(16)21/h4-9,16H,10-11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0513 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.78908	SlogP: 3.68768	Reactive groups: 0

Topological Properties
Globularity: 0.0832332	Sterimol/B1: 2.56263	Sterimol/B2: 3.88438	Sterimol/B3: 4.72916
Sterimol/B4: 6.85242	Sterimol/L: 15.6482

Surface and Volume Properties
Accessible surface: 545.956	Positive charged surface: 358.284	Negative charged surface: 187.673	Volume: 308.5
Hydrophobic surface: 500.955	Hydrophilic surface: 45.001

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.