MMsINC Database Search


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MMsINC code: MMs02196397

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17NO4/c1-25-19-12-17-18(13-20(19)26-2)23-21(27-22(17)24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.773 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -7.0423	SlogP: 4.6195	Reactive groups: 0

Topological Properties
Globularity: 0.00477422	Sterimol/B1: 2.4066	Sterimol/B2: 2.75443	Sterimol/B3: 3.3466
Sterimol/B4: 7.41059	Sterimol/L: 20.2671

Surface and Volume Properties
Accessible surface: 630.832	Positive charged surface: 385.114	Negative charged surface: 233.411	Volume: 339.875
Hydrophobic surface: 542.549	Hydrophilic surface: 88.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.