MMsINC Database Search


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MMsINC code: MMs03892682

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C(CC(OCC)=O)C

InChI:

InChI=1/C22H21NO4/c1-3-26-21(24)13-15(2)27-22(25)18-14-20(16-9-5-4-6-10-16)23-19-12-8-7-11-17(18)19/h4-12,14-15H,3,13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1539 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.69484	SlogP: 4.4003	Reactive groups: 1

Topological Properties
Globularity: 0.156575	Sterimol/B1: 2.50644	Sterimol/B2: 5.20343	Sterimol/B3: 6.80475
Sterimol/B4: 8.75981	Sterimol/L: 15.2388

Surface and Volume Properties
Accessible surface: 654.173	Positive charged surface: 392.066	Negative charged surface: 251.855	Volume: 354.875
Hydrophobic surface: 546.252	Hydrophilic surface: 107.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.