MMsINC Database Search


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

MMsINC code: MMs02999179

Type: Neutral
Formula: C₂₁H₂₆O

SMILES:

O=Cc1c(CCc2c(cc(cc2C)C)C)c(cc(C)c1C)C

InChI:

InChI=1/C21H26O/c1-13-9-15(3)19(16(4)10-13)7-8-20-17(5)11-14(2)18(6)21(20)12-22/h9-12H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.887 kcal/mol

Physical Properties
Molecular Weight: 294.438 g/mol	logS: -6.72581	SlogP: 5.13476	Reactive groups: 1

Topological Properties
Globularity: 0.0321407	Sterimol/B1: 2.63887	Sterimol/B2: 3.01903	Sterimol/B3: 4.61609
Sterimol/B4: 5.36668	Sterimol/L: 16.1383

Surface and Volume Properties
Accessible surface: 541.062	Positive charged surface: 330.324	Negative charged surface: 210.737	Volume: 322.875
Hydrophobic surface: 502.399	Hydrophilic surface: 38.663

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.