MMsINC Database Search


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MMsINC code: MMs01508061

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C24H21NO5/c1-17(26)18-12-14-21(15-13-18)25-22(27)16-30-23(28)24(29,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,29H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.006 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.64067	SlogP: 3.6185	Reactive groups: 0

Topological Properties
Globularity: 0.0717808	Sterimol/B1: 3.79882	Sterimol/B2: 4.16383	Sterimol/B3: 5.25887
Sterimol/B4: 6.12688	Sterimol/L: 20.3568

Surface and Volume Properties
Accessible surface: 700.26	Positive charged surface: 389.831	Negative charged surface: 310.429	Volume: 383.5
Hydrophobic surface: 564.8	Hydrophilic surface: 135.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.