MMsINC Database Search


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

MMsINC code: MMs03925619

Type: Ionized
Formula: C₁₉H₂₁O₂-

SMILES:

O=C([O-])CCCCCc1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C19H22O2/c20-19(21)10-6-2-3-7-16-11-13-18(14-12-16)15-17-8-4-1-5-9-17/h1,4-5,8-9,11-14H,2-3,6-7,10,15H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8881 kcal/mol

Physical Properties
Molecular Weight: 281.375 g/mol	logS: -5.22016	SlogP: 3.13014	Reactive groups: 0

Topological Properties
Globularity: 0.0465016	Sterimol/B1: 2.18935	Sterimol/B2: 3.64427	Sterimol/B3: 3.65407
Sterimol/B4: 4.94843	Sterimol/L: 19.9741

Surface and Volume Properties
Accessible surface: 578.882	Positive charged surface: 350.892	Negative charged surface: 227.99	Volume: 300.625
Hydrophobic surface: 481.939	Hydrophilic surface: 96.943

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

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:

Parent related molecule:

MMs03925618
SIAL-ZINC04795182