MMsINC Database Search


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MMsINC code: MMs01927424

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O\1c2c(ccc(OCc3ccccc3C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C22H17NO3/c1-15-4-2-3-5-17(15)14-25-18-6-7-19-20(13-18)26-21(22(19)24)12-16-8-10-23-11-9-16/h2-13H,14H2,1H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.328 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.58255	SlogP: 4.85162	Reactive groups: 1

Topological Properties
Globularity: 0.00323774	Sterimol/B1: 2.42471	Sterimol/B2: 2.52087	Sterimol/B3: 3.84463
Sterimol/B4: 6.75925	Sterimol/L: 19.5211

Surface and Volume Properties
Accessible surface: 615.674	Positive charged surface: 368.1	Negative charged surface: 247.573	Volume: 331.125
Hydrophobic surface: 551.269	Hydrophilic surface: 64.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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.