MMsINC Database Search


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MMsINC code: MMs01471001

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c24-21(23-19-9-5-2-6-10-19)16-27-22(25)18-11-13-20(14-12-18)26-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.043 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.58132	SlogP: 4.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0216596	Sterimol/B1: 3.61332	Sterimol/B2: 3.66941	Sterimol/B3: 3.7177
Sterimol/B4: 6.65801	Sterimol/L: 22.4063

Surface and Volume Properties
Accessible surface: 671.386	Positive charged surface: 379.76	Negative charged surface: 291.626	Volume: 350.375
Hydrophobic surface: 578.609	Hydrophilic surface: 92.777

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.