MMsINC Database Search


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MMsINC code: MMs01571618

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1ccccc1NC(=O)c1occc1

InChI:

InChI=1/C24H19NO6/c1-14-10-18-16(12-22(26)31-21(18)11-15(14)2)13-30-24(28)17-6-3-4-7-19(17)25-23(27)20-8-5-9-29-20/h3-12H,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.275 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -7.62606	SlogP: 4.30814	Reactive groups: 0

Topological Properties
Globularity: 0.0115467	Sterimol/B1: 2.34973	Sterimol/B2: 3.1102	Sterimol/B3: 3.60684
Sterimol/B4: 9.54961	Sterimol/L: 18.1857

Surface and Volume Properties
Accessible surface: 696.87	Positive charged surface: 365.162	Negative charged surface: 331.708	Volume: 383
Hydrophobic surface: 556.417	Hydrophilic surface: 140.453

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