MMsINC Database Search


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

MMsINC code: MMs01879963

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)/p-1/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8824 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.32317	SlogP: 1.0623	Reactive groups: 0

Topological Properties
Globularity: 0.0754852	Sterimol/B1: 2.55742	Sterimol/B2: 2.64068	Sterimol/B3: 5.30385
Sterimol/B4: 5.66432	Sterimol/L: 16.1471

Surface and Volume Properties
Accessible surface: 506.223	Positive charged surface: 279.982	Negative charged surface: 220.86	Volume: 266.625
Hydrophobic surface: 309.882	Hydrophilic surface: 196.341

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

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:

MMs01879962
IBS-ZINC04088974