MMsINC Database Search


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MMsINC code: MMs00337739

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O(CCC)c1ccccc1-c1n[nH]c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8689 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -3.17823	SlogP: 1.229	Reactive groups: 0

Topological Properties
Globularity: 0.078554	Sterimol/B1: 2.51761	Sterimol/B2: 3.23265	Sterimol/B3: 3.4149
Sterimol/B4: 8.43826	Sterimol/L: 12.7886

Surface and Volume Properties
Accessible surface: 474.531	Positive charged surface: 270.682	Negative charged surface: 203.848	Volume: 231.75
Hydrophobic surface: 302.704	Hydrophilic surface: 171.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00337738
ASINEX-ZINC04453652