MMsINC Database Search


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MMsINC code: MMs00210407

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C22H17NO4/c24-22(23-12-14-9-10-19-20(11-14)26-13-25-19)21-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)21/h1-11,21H,12-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6272 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.50689	SlogP: 4.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0618029	Sterimol/B1: 2.47964	Sterimol/B2: 2.76376	Sterimol/B3: 4.12998
Sterimol/B4: 9.10087	Sterimol/L: 17.4143

Surface and Volume Properties
Accessible surface: 606.049	Positive charged surface: 368.323	Negative charged surface: 237.726	Volume: 334.125
Hydrophobic surface: 518.355	Hydrophilic surface: 87.694

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.