MMsINC Database Search


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

MMsINC code: MMs03918473

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NCCCC(=O)[O-])C

InChI:

InChI=1/C15H18N2O4/c1-11(18)17-13(10-12-6-3-2-4-7-12)15(21)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,21)(H,17,18)(H,19,20)/p-1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5375 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.62229	SlogP: -0.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0772558	Sterimol/B1: 2.41013	Sterimol/B2: 3.73192	Sterimol/B3: 4.0202
Sterimol/B4: 7.15816	Sterimol/L: 17.65

Surface and Volume Properties
Accessible surface: 554.294	Positive charged surface: 331.322	Negative charged surface: 222.972	Volume: 274
Hydrophobic surface: 390.385	Hydrophilic surface: 163.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03918472
SIAL-ZINC04532862