MMsINC Database Search


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

MMsINC code: MMs00482052

Type: Ionized
Formula: C₁₃H₁₅N₂O₃+

SMILES:

O1c2c(ccc(NC(=O)C([NH3+])C)c2)C(=CC1=O)C

InChI:

InChI=1/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5321 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -3.29767	SlogP: 0.5778	Reactive groups: 0

Topological Properties
Globularity: 0.0221895	Sterimol/B1: 2.80073	Sterimol/B2: 2.802	Sterimol/B3: 3.25519
Sterimol/B4: 6.49335	Sterimol/L: 14.52

Surface and Volume Properties
Accessible surface: 468.466	Positive charged surface: 300.299	Negative charged surface: 168.168	Volume: 237.125
Hydrophobic surface: 282.393	Hydrophilic surface: 186.073

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

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:

MMs00482051
BACHEM-ZINC00057543