MMsINC Database Search


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MMsINC code: MMs01493574

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1ccccc1C(OC(C(=O)Nc1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c1-15-11-13-17(14-12-15)23-21(25)20(16-7-3-2-4-8-16)27-22(26)18-9-5-6-10-19(18)24/h2-14,20,24H,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.412 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.64291	SlogP: 4.33292	Reactive groups: 0

Topological Properties
Globularity: 0.0821444	Sterimol/B1: 2.63099	Sterimol/B2: 4.04954	Sterimol/B3: 4.46236
Sterimol/B4: 9.10553	Sterimol/L: 17.6178

Surface and Volume Properties
Accessible surface: 648.444	Positive charged surface: 368.357	Negative charged surface: 280.087	Volume: 347.25
Hydrophobic surface: 551.229	Hydrophilic surface: 97.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.