MMsINC Database Search


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MMsINC code: MMs02390049

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C)c1ccc(cc1)C\C(=N/O)\C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3237 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.6127	SlogP: 1.15247	Reactive groups: 0

Topological Properties
Globularity: 0.129145	Sterimol/B1: 2.72996	Sterimol/B2: 3.27318	Sterimol/B3: 4.31876
Sterimol/B4: 4.50695	Sterimol/L: 12.7122

Surface and Volume Properties
Accessible surface: 410.113	Positive charged surface: 282.172	Negative charged surface: 127.94	Volume: 190.75
Hydrophobic surface: 247.526	Hydrophilic surface: 162.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02390050
NCID-ZINC04532445