MMsINC Database Search


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

MMsINC code: MMs00465706

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

O(C)c1ccc2c(cccc2)c1C(O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H22O2/c1-13-11-14(2)19(15(3)12-13)21(22)20-17-8-6-5-7-16(17)9-10-18(20)23-4/h5-12,21-22H,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.617 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -6.27382	SlogP: 4.95086	Reactive groups: 0

Topological Properties
Globularity: 0.261085	Sterimol/B1: 2.53809	Sterimol/B2: 3.32225	Sterimol/B3: 6.41196
Sterimol/B4: 6.85922	Sterimol/L: 14.1728

Surface and Volume Properties
Accessible surface: 529.232	Positive charged surface: 331.131	Negative charged surface: 192.019	Volume: 315.375
Hydrophobic surface: 508.109	Hydrophilic surface: 21.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.