MMsINC Database Search


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

MMsINC code: MMs02903635

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O=C(c1c2c(CCC2)c(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H18O/c1-14-12-13-20(18-10-5-9-16(14)18)21(22)19-11-4-7-15-6-2-3-8-17(15)19/h2-4,6-8,11-13H,5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.962 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.17051	SlogP: 4.86786	Reactive groups: 0

Topological Properties
Globularity: 0.171595	Sterimol/B1: 2.288	Sterimol/B2: 2.7937	Sterimol/B3: 5.65912
Sterimol/B4: 6.4997	Sterimol/L: 13.7963

Surface and Volume Properties
Accessible surface: 525.704	Positive charged surface: 309.252	Negative charged surface: 209.054	Volume: 298.125
Hydrophobic surface: 503.367	Hydrophilic surface: 22.337

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.