MMsINC Database Search


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

MMsINC code: MMs02520942

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O(CC)c1ccccc1Nc1ccc(cc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)19-13-9-8-12(17(21)22)10-15(13)18-11(2)20/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0399 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -3.82209	SlogP: 2.1508	Reactive groups: 0

Topological Properties
Globularity: 0.140021	Sterimol/B1: 2.42883	Sterimol/B2: 4.00965	Sterimol/B3: 5.5186
Sterimol/B4: 7.48404	Sterimol/L: 14.5999

Surface and Volume Properties
Accessible surface: 575.186	Positive charged surface: 327.402	Negative charged surface: 247.784	Volume: 300
Hydrophobic surface: 409.194	Hydrophilic surface: 165.992

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:

MMs02520941
NIH-ZINC00266812