MMsINC Database Search


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MMsINC code: MMs00375563

Type: Neutral
Formula: C₁₀H₁₁NO₅

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)/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.953 kcal/mol

Physical Properties
Molecular Weight: 225.2 g/mol	logS: -1.30281	SlogP: 0.9667	Reactive groups: 0

Topological Properties
Globularity: 0.0165245	Sterimol/B1: 2.35579	Sterimol/B2: 2.45952	Sterimol/B3: 2.5056
Sterimol/B4: 8.61244	Sterimol/L: 13.34

Surface and Volume Properties
Accessible surface: 431.912	Positive charged surface: 297.648	Negative charged surface: 134.264	Volume: 197.375
Hydrophobic surface: 215.063	Hydrophilic surface: 216.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00375564
ASINEX-ZINC04832510