MMsINC Database Search


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MMsINC code: MMs03686736

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(CC(=O)[O-])c1ccccc1/C(=N/O)/C

InChI:

InChI=1/C10H11NO4/c1-7(11-14)8-4-2-3-5-9(8)15-6-10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2473 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.81904	SlogP: 0.0135	Reactive groups: 0

Topological Properties
Globularity: 0.162508	Sterimol/B1: 2.22218	Sterimol/B2: 2.28717	Sterimol/B3: 4.52029
Sterimol/B4: 7.45231	Sterimol/L: 11.0495

Surface and Volume Properties
Accessible surface: 401.985	Positive charged surface: 216.225	Negative charged surface: 185.76	Volume: 189
Hydrophobic surface: 239.723	Hydrophilic surface: 162.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03686735
PUBCHEM-ZINC06361151