MMsINC Database Search


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

MMsINC code: MMs02286751

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

O(C(=O)c1ccccc1CC1Cc2c3CCCc3ccc2C1)C

InChI:

InChI=1/C21H22O2/c1-23-21(22)19-7-3-2-5-16(19)11-14-12-17-10-9-15-6-4-8-18(15)20(17)13-14/h2-3,5,7,9-10,14H,4,6,8,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3571 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -6.50603	SlogP: 3.91925	Reactive groups: 0

Topological Properties
Globularity: 0.0729406	Sterimol/B1: 2.02409	Sterimol/B2: 2.49964	Sterimol/B3: 4.4882
Sterimol/B4: 8.88444	Sterimol/L: 15.2715

Surface and Volume Properties
Accessible surface: 572.958	Positive charged surface: 406.155	Negative charged surface: 166.803	Volume: 317
Hydrophobic surface: 554.425	Hydrophilic surface: 18.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.