MMsINC Database Search


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

MMsINC code: MMs03465366

Type: Ionized
Formula: C₁₇H₁₆NO₄+

SMILES:

Oc1c2c(cc(c1)C[NH+](C)C)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C17H15NO4/c1-18(2)8-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)4-3-5-12(14)19/h3-7,19-20H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6365 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.00816	SlogP: 0.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0404958	Sterimol/B1: 2.38178	Sterimol/B2: 3.31347	Sterimol/B3: 4.37339
Sterimol/B4: 6.27451	Sterimol/L: 15.6642

Surface and Volume Properties
Accessible surface: 502.586	Positive charged surface: 345.596	Negative charged surface: 156.99	Volume: 277
Hydrophobic surface: 320.352	Hydrophilic surface: 182.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs03465365
PUBCHEM-ZINC05965033