MMsINC Database Search


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MMsINC code: MMs01659661

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccc(cc1)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C25H23NO4/c1-18-11-13-20(14-12-18)24(28)21-9-5-6-10-22(21)25(29)30-17-23(27)26-16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.902 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.31528	SlogP: 3.74169	Reactive groups: 0

Topological Properties
Globularity: 0.0520301	Sterimol/B1: 2.22045	Sterimol/B2: 2.78845	Sterimol/B3: 5.12944
Sterimol/B4: 10.8695	Sterimol/L: 19.1997

Surface and Volume Properties
Accessible surface: 725.582	Positive charged surface: 429.62	Negative charged surface: 295.962	Volume: 394
Hydrophobic surface: 624.071	Hydrophilic surface: 101.511

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.