MMsINC Database Search


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

MMsINC code: MMs03020306

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)\C=C\c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8956 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.68305	SlogP: 2.7157	Reactive groups: 0

Topological Properties
Globularity: 0.00576831	Sterimol/B1: 2.43682	Sterimol/B2: 2.4897	Sterimol/B3: 3.61732
Sterimol/B4: 4.80492	Sterimol/L: 22.2547

Surface and Volume Properties
Accessible surface: 610.777	Positive charged surface: 338.51	Negative charged surface: 272.267	Volume: 309
Hydrophobic surface: 468.82	Hydrophilic surface: 141.957

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:

MMs03020305
PUBCHEM-ZINC03606216