MMsINC Database Search


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MMsINC code: MMs02629353

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1ccccc1\C(=N/CC(OCC)=O)\c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-2-21-16(20)12-18-17(13-8-4-3-5-9-13)14-10-6-7-11-15(14)19/h3-11,19H,2,12H2,1H3/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.545 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.92589	SlogP: 2.7927	Reactive groups: 1

Topological Properties
Globularity: 0.0745481	Sterimol/B1: 3.20328	Sterimol/B2: 3.88239	Sterimol/B3: 4.87909
Sterimol/B4: 6.97773	Sterimol/L: 15.2817

Surface and Volume Properties
Accessible surface: 543.174	Positive charged surface: 333.79	Negative charged surface: 209.384	Volume: 282.625
Hydrophobic surface: 445.523	Hydrophilic surface: 97.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.