MMsINC Database Search


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

MMsINC code: MMs03269643

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

Oc1c(cccc1C(C)(C)C)Cc1cccc(C(C)(C)C)c1O

InChI:

InChI=1/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.094 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.87617	SlogP: 5.28357	Reactive groups: 0

Topological Properties
Globularity: 0.127419	Sterimol/B1: 2.39889	Sterimol/B2: 4.49422	Sterimol/B3: 5.67833
Sterimol/B4: 5.84251	Sterimol/L: 14.8888

Surface and Volume Properties
Accessible surface: 570.02	Positive charged surface: 376.255	Negative charged surface: 193.765	Volume: 339.75
Hydrophobic surface: 442.909	Hydrophilic surface: 127.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.