MMsINC Database Search


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MMsINC code: MMs02293042

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

Oc1ccccc1\C=N\C(C(C)C)C(O)=O

InChI:

InChI=1/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-8,11,14H,1-2H3,(H,15,16)/b13-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7354 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.8504	SlogP: 1.9203	Reactive groups: 0

Topological Properties
Globularity: 0.133787	Sterimol/B1: 3.45098	Sterimol/B2: 3.45816	Sterimol/B3: 3.88833
Sterimol/B4: 4.97481	Sterimol/L: 13.2349

Surface and Volume Properties
Accessible surface: 443.377	Positive charged surface: 282.484	Negative charged surface: 160.892	Volume: 218.375
Hydrophobic surface: 286.195	Hydrophilic surface: 157.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02293044
NCID-ZINC01654229