MMsINC Database Search


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MMsINC code: MMs02209894

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-8(11-13)9-2-4-10(5-3-9)14-7-6-12/h2-5,12-13H,6-7H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8584 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.36021	SlogP: 1.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0201295	Sterimol/B1: 2.15369	Sterimol/B2: 2.63387	Sterimol/B3: 2.68766
Sterimol/B4: 5.46341	Sterimol/L: 14.4096

Surface and Volume Properties
Accessible surface: 418.268	Positive charged surface: 281.546	Negative charged surface: 136.722	Volume: 190
Hydrophobic surface: 286.556	Hydrophilic surface: 131.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.