MMsINC Database Search


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MMsINC code: MMs00650464

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C25H23NO5/c1-16-11-13-18(14-12-16)23(27)17(2)31-25(29)21-9-4-5-10-22(21)26-24(28)19-7-6-8-20(15-19)30-3/h4-15,17H,1-3H3,(H,26,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.742 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.68736	SlogP: 4.68412	Reactive groups: 0

Topological Properties
Globularity: 0.0512678	Sterimol/B1: 2.4435	Sterimol/B2: 2.58285	Sterimol/B3: 4.97924
Sterimol/B4: 11.2083	Sterimol/L: 19.0982

Surface and Volume Properties
Accessible surface: 727.904	Positive charged surface: 431.187	Negative charged surface: 296.717	Volume: 402.25
Hydrophobic surface: 617.436	Hydrophilic surface: 110.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.