MMsINC Database Search


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MMsINC code: MMs02706701

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(CC)c1ccccc1\C=N\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15NO3/c1-2-20-15-6-4-3-5-13(15)11-17-14-9-7-12(8-10-14)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7495 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.65661	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.0329351	Sterimol/B1: 2.36527	Sterimol/B2: 2.3824	Sterimol/B3: 3.33313
Sterimol/B4: 8.48162	Sterimol/L: 16.0004

Surface and Volume Properties
Accessible surface: 517.435	Positive charged surface: 317.97	Negative charged surface: 199.465	Volume: 264.25
Hydrophobic surface: 385.725	Hydrophilic surface: 131.71

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

MMs02706702
PUBCHEM-ZINC00571063