MMsINC Database Search


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

MMsINC code: MMs03522324

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O(C)c1cc2c(c3c(cc2)c(c2c(cccc2)c3C)C)cc1

InChI:

InChI=1/C21H18O/c1-13-17-6-4-5-7-18(17)14(2)21-19(13)10-8-15-12-16(22-3)9-11-20(15)21/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.716 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -8.01674	SlogP: 5.77164	Reactive groups: 0

Topological Properties
Globularity: 0.0232244	Sterimol/B1: 2.39345	Sterimol/B2: 2.54359	Sterimol/B3: 3.534
Sterimol/B4: 7.4042	Sterimol/L: 16.271

Surface and Volume Properties
Accessible surface: 515.598	Positive charged surface: 299.306	Negative charged surface: 186.773	Volume: 294.875
Hydrophobic surface: 505.25	Hydrophilic surface: 10.348

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.