MMsINC Database Search


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MMsINC code: MMs02584822

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1C(Cc2c(ccc(c2)C(=O)Nc2cc(OC)ccc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c1-27-19-9-5-8-18(14-19)24-22(25)16-10-11-20-17(12-16)13-21(28-23(20)26)15-6-3-2-4-7-15/h2-12,14,21H,13H2,1H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.892 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.73875	SlogP: 4.49717	Reactive groups: 0

Topological Properties
Globularity: 0.0299225	Sterimol/B1: 2.50035	Sterimol/B2: 3.05109	Sterimol/B3: 4.34945
Sterimol/B4: 8.24328	Sterimol/L: 19.6176

Surface and Volume Properties
Accessible surface: 646.595	Positive charged surface: 382.408	Negative charged surface: 264.187	Volume: 355.5
Hydrophobic surface: 542.156	Hydrophilic surface: 104.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.