MMsINC Database Search


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MMsINC code: MMs00003469

Type: Ionized
Formula: C₁₂H₁₃N₂O₃+

SMILES:

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

InChI:

InChI=1/C12H12N2O3/c1-7-4-12(16)17-10-5-8(2-3-9(7)10)14-11(15)6-13/h2-5H,6,13H2,1H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.471 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -2.97046	SlogP: 0.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0117833	Sterimol/B1: 2.40175	Sterimol/B2: 2.65303	Sterimol/B3: 3.06866
Sterimol/B4: 6.45656	Sterimol/L: 14.7471

Surface and Volume Properties
Accessible surface: 442.399	Positive charged surface: 293.993	Negative charged surface: 148.406	Volume: 218.75
Hydrophobic surface: 248.388	Hydrophilic surface: 194.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00003468
ACROSORGANICS-ZINC00057339