MMsINC Database Search


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

MMsINC code: MMs00126463

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

o1c(ccc1C)-c1c2c(oc1CCC(O)(C)c1ccccc1)cccc2

InChI:

InChI=1/C23H22O3/c1-16-12-13-20(25-16)22-18-10-6-7-11-19(18)26-21(22)14-15-23(2,24)17-8-4-3-5-9-17/h3-13,24H,14-15H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5921 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -7.41972	SlogP: 6.15299	Reactive groups: 0

Topological Properties
Globularity: 0.156888	Sterimol/B1: 2.20193	Sterimol/B2: 3.53679	Sterimol/B3: 5.28819
Sterimol/B4: 10.5479	Sterimol/L: 16.1436

Surface and Volume Properties
Accessible surface: 618.327	Positive charged surface: 358.139	Negative charged surface: 255.509	Volume: 353.125
Hydrophobic surface: 557.003	Hydrophilic surface: 61.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.