MMsINC Database Search


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MMsINC code: MMs03288100

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

Oc1ccccc1/C(=N\CC(=O)[O-])/C

InChI:

InChI=1/C10H11NO3/c1-7(11-6-10(13)14)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3,(H,13,14)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4553 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.68626	SlogP: -0.0489	Reactive groups: 0

Topological Properties
Globularity: 0.053591	Sterimol/B1: 2.04494	Sterimol/B2: 2.96435	Sterimol/B3: 3.02758
Sterimol/B4: 5.82575	Sterimol/L: 12.0121

Surface and Volume Properties
Accessible surface: 377.235	Positive charged surface: 190.257	Negative charged surface: 186.979	Volume: 179.75
Hydrophobic surface: 255.593	Hydrophilic surface: 121.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03288098
PUBCHEM-ZINC05500264