MMsINC Database Search


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MMsINC code: MMs00430344

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C22H19NO4/c1-25-20-13-16(11-12-19(20)26-14-15-7-3-2-4-8-15)22-23-21(24)17-9-5-6-10-18(17)27-22/h2-13,22H,14H2,1H3,(H,23,24)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1883 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.24752	SlogP: 4.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0582159	Sterimol/B1: 2.35964	Sterimol/B2: 2.43069	Sterimol/B3: 4.98678
Sterimol/B4: 8.2326	Sterimol/L: 20.2201

Surface and Volume Properties
Accessible surface: 645.235	Positive charged surface: 392.571	Negative charged surface: 252.664	Volume: 343.875
Hydrophobic surface: 559.337	Hydrophilic surface: 85.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.