MMsINC Database Search


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MMsINC code: MMs00167194

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2c(ccc(N3C(=O)C(CC3=O)Cc3cc(OC)ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C22H19NO5/c1-13-8-21(25)28-19-12-16(6-7-18(13)19)23-20(24)11-15(22(23)26)9-14-4-3-5-17(10-14)27-2/h3-8,10,12,15H,9,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.749 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.2518	SlogP: 3.13967	Reactive groups: 0

Topological Properties
Globularity: 0.0686009	Sterimol/B1: 2.29658	Sterimol/B2: 2.59583	Sterimol/B3: 5.59647
Sterimol/B4: 7.71636	Sterimol/L: 18.4935

Surface and Volume Properties
Accessible surface: 621.223	Positive charged surface: 374.276	Negative charged surface: 246.947	Volume: 350.125
Hydrophobic surface: 485.181	Hydrophilic surface: 136.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.