MMsINC Database Search


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

MMsINC code: MMs00847489

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C(NC1CCCc2c1cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H17NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-4,6,8-10,16H,5,7,11H2,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7613 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.42962	SlogP: 1.95297	Reactive groups: 0

Topological Properties
Globularity: 0.1206	Sterimol/B1: 2.67742	Sterimol/B2: 3.34687	Sterimol/B3: 5.31964
Sterimol/B4: 7.22263	Sterimol/L: 14.6713

Surface and Volume Properties
Accessible surface: 515.591	Positive charged surface: 287.842	Negative charged surface: 227.748	Volume: 282.375
Hydrophobic surface: 425.064	Hydrophilic surface: 90.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00847488
CHEMDIV-ZINC00261277