MMsINC Database Search


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

MMsINC code: MMs03070194

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(cc3)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H19NO3/c1-3-23-14-8-9-17-15(10-14)16(11-18(21)22)19(20-17)13-6-4-12(2)5-7-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0379 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -5.21279	SlogP: 2.83439	Reactive groups: 0

Topological Properties
Globularity: 0.0286432	Sterimol/B1: 2.95391	Sterimol/B2: 3.17397	Sterimol/B3: 5.00853
Sterimol/B4: 5.07323	Sterimol/L: 18.3999

Surface and Volume Properties
Accessible surface: 565.835	Positive charged surface: 333.568	Negative charged surface: 227.94	Volume: 306
Hydrophobic surface: 442.709	Hydrophilic surface: 123.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs03070193
PUBCHEM-ZINC03752432