MMsINC Database Search


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

MMsINC code: MMs02755314

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)c1cc(ccc1C)CC

InChI:

InChI=1/C21H20O2/c1-3-16-12-11-15(2)20(13-16)23-21(22)14-18-9-6-8-17-7-4-5-10-19(17)18/h4-13H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1345 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -6.5879	SlogP: 4.85866	Reactive groups: 0

Topological Properties
Globularity: 0.0717375	Sterimol/B1: 3.27709	Sterimol/B2: 3.46943	Sterimol/B3: 3.55396
Sterimol/B4: 7.49444	Sterimol/L: 15.1194

Surface and Volume Properties
Accessible surface: 570.199	Positive charged surface: 333.635	Negative charged surface: 228.537	Volume: 315.625
Hydrophobic surface: 525.607	Hydrophilic surface: 44.592

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.