MMsINC Database Search


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

MMsINC code: MMs00789481

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NCc1ccccc1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C18H18N2O4/c21-16(10-11-17(22)23)20-15-8-6-14(7-9-15)18(24)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,24)(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7203 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.52113	SlogP: 1.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0332722	Sterimol/B1: 2.31392	Sterimol/B2: 3.56999	Sterimol/B3: 4.04405
Sterimol/B4: 6.6089	Sterimol/L: 20.3483

Surface and Volume Properties
Accessible surface: 611.989	Positive charged surface: 339.818	Negative charged surface: 272.171	Volume: 309.25
Hydrophobic surface: 420.222	Hydrophilic surface: 191.767

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:

MMs00789480
CHEMBRIDGE-ZINC04810956