MMsINC Database Search


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MMsINC code: MMs01369170

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)NC1CCCCC1

InChI:

InChI=1/C23H25NO4/c1-16-11-13-17(14-12-16)22(26)19-9-5-6-10-20(19)23(27)28-15-21(25)24-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5334 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.95705	SlogP: 3.83172	Reactive groups: 0

Topological Properties
Globularity: 0.072876	Sterimol/B1: 2.24012	Sterimol/B2: 2.91973	Sterimol/B3: 5.26647
Sterimol/B4: 10.8896	Sterimol/L: 16.9403

Surface and Volume Properties
Accessible surface: 680.307	Positive charged surface: 445.586	Negative charged surface: 234.721	Volume: 376
Hydrophobic surface: 587.478	Hydrophilic surface: 92.829

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.