MMsINC Database Search


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

MMsINC code: MMs00139579

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

o1cccc1Cn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h2-8,10,12H,9,11,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3823 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.43684	SlogP: 3.05369	Reactive groups: 0

Topological Properties
Globularity: 0.118837	Sterimol/B1: 3.78524	Sterimol/B2: 3.9358	Sterimol/B3: 4.3685
Sterimol/B4: 6.55821	Sterimol/L: 15.638

Surface and Volume Properties
Accessible surface: 560.383	Positive charged surface: 307.769	Negative charged surface: 252.613	Volume: 309.25
Hydrophobic surface: 446.151	Hydrophilic surface: 114.232

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:

MMs00139578
ASINEX-ZINC00559538