MMsINC Database Search


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MMsINC code: MMs02520370

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C16H17NO3/c1-12(18)11-20-15-9-7-14(8-10-15)16(17-19)13-5-3-2-4-6-13/h2-10,12,18-19H,11H2,1H3/b17-16+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.434 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.44796	SlogP: 2.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0386012	Sterimol/B1: 2.51251	Sterimol/B2: 3.53921	Sterimol/B3: 3.73324
Sterimol/B4: 6.02451	Sterimol/L: 16.017

Surface and Volume Properties
Accessible surface: 529.093	Positive charged surface: 324.716	Negative charged surface: 204.377	Volume: 269.375
Hydrophobic surface: 388.584	Hydrophilic surface: 140.509

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