MMsINC Database Search


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MMsINC code: MMs01617798

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(c1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c25-22(24-15-14-17-8-4-6-12-20(17)24)16-27-23(26)19-11-5-7-13-21(19)28-18-9-2-1-3-10-18/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.521 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.62363	SlogP: 4.22497	Reactive groups: 0

Topological Properties
Globularity: 0.0247113	Sterimol/B1: 3.2292	Sterimol/B2: 3.46339	Sterimol/B3: 3.68263
Sterimol/B4: 8.52167	Sterimol/L: 18.1535

Surface and Volume Properties
Accessible surface: 648.221	Positive charged surface: 384.425	Negative charged surface: 263.796	Volume: 357
Hydrophobic surface: 577.634	Hydrophilic surface: 70.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.