MMsINC Database Search


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

MMsINC code: MMs03773578

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

Oc1c(cccc1C)C1C2(C(CC=C1C=C)C(=O)C=C(C)C2=O)C

InChI:

InChI=1/C21H22O3/c1-5-14-9-10-16-17(22)11-13(3)20(24)21(16,4)18(14)15-8-6-7-12(2)19(15)23/h5-9,11,16,18,23H,1,10H2,2-4H3/t16-,18+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.405 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -3.81133	SlogP: 4.02092	Reactive groups: 1

Topological Properties
Globularity: 0.203331	Sterimol/B1: 3.18424	Sterimol/B2: 3.45162	Sterimol/B3: 5.18232
Sterimol/B4: 8.44499	Sterimol/L: 12.8367

Surface and Volume Properties
Accessible surface: 534.154	Positive charged surface: 317.612	Negative charged surface: 216.541	Volume: 319.75
Hydrophobic surface: 400.629	Hydrophilic surface: 133.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.