MMsINC Database Search


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MMsINC code: MMs00375564

Type: Ionized
Formula: C₁₀H₁₀NO₅-

SMILES:

O(CC(=O)[O-])c1ccc(cc1OC)\C=N/O

InChI:

InChI=1/C10H11NO5/c1-15-9-4-7(5-11-14)2-3-8(9)16-6-10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/p-1/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5903 kcal/mol

Physical Properties
Molecular Weight: 224.192 g/mol	logS: -1.56326	SlogP: -0.368	Reactive groups: 0

Topological Properties
Globularity: 0.0445191	Sterimol/B1: 2.28422	Sterimol/B2: 2.73829	Sterimol/B3: 3.15076
Sterimol/B4: 7.28688	Sterimol/L: 13.0857

Surface and Volume Properties
Accessible surface: 434.183	Positive charged surface: 270.932	Negative charged surface: 163.251	Volume: 198.25
Hydrophobic surface: 230.151	Hydrophilic surface: 204.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00375563
ASINEX-ZINC04832510