MMsINC Database Search


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MMsINC code: MMs01470294

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C24H19NO6/c1-30-24(29)19-9-5-6-10-20(19)25-21(26)15-31-23(28)18-13-11-17(12-14-18)22(27)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.312 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -6.21758	SlogP: 3.4997	Reactive groups: 0

Topological Properties
Globularity: 0.0161066	Sterimol/B1: 2.26101	Sterimol/B2: 3.63793	Sterimol/B3: 4.17793
Sterimol/B4: 7.57923	Sterimol/L: 21.7504

Surface and Volume Properties
Accessible surface: 718.407	Positive charged surface: 422.875	Negative charged surface: 295.532	Volume: 387.625
Hydrophobic surface: 578.755	Hydrophilic surface: 139.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.