MMsINC Database Search


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

MMsINC code: MMs01191606

Type: Neutral
Formula: C₂₁H₁₈NO₃-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)C\C=C\c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C21H19NO3/c1-2-14-25-20-12-6-11-18-17(20)15-19(21(23)24)22(18)13-7-10-16-8-4-3-5-9-16/h2-12,15H,1,13-14H2,(H,23,24)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0157 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -4.77189	SlogP: 3.5494	Reactive groups: 0

Topological Properties
Globularity: 0.0902027	Sterimol/B1: 3.92609	Sterimol/B2: 4.28336	Sterimol/B3: 4.81667
Sterimol/B4: 6.64512	Sterimol/L: 18.8288

Surface and Volume Properties
Accessible surface: 618.805	Positive charged surface: 330.717	Negative charged surface: 281.696	Volume: 334.25
Hydrophobic surface: 458.603	Hydrophilic surface: 160.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs01191607
COMGENEX-ZINC06711903