MMsINC Database Search


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

MMsINC code: MMs03176658

Type: Ionized
Formula: C₂₁H₁₉O-

SMILES:

[O-]c1ccc(cc1)C(CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20O/c1-2-21(17-9-5-3-6-10-17,18-11-7-4-8-12-18)19-13-15-20(22)16-14-19/h3-16,22H,2H2,1H3/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6788 kcal/mol

Physical Properties
Molecular Weight: 287.382 g/mol	logS: -6.07266	SlogP: 5.5748	Reactive groups: 0

Topological Properties
Globularity: 0.481253	Sterimol/B1: 2.57435	Sterimol/B2: 4.62919	Sterimol/B3: 7.25039
Sterimol/B4: 7.56828	Sterimol/L: 12.4126

Surface and Volume Properties
Accessible surface: 528.893	Positive charged surface: 285.399	Negative charged surface: 243.494	Volume: 308.625
Hydrophobic surface: 473.89	Hydrophilic surface: 55.003

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

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:

Parent related molecule:

MMs03176657
PUBCHEM-ZINC04829892