MMsINC Database Search


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MMsINC code: MMs00861221

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.686 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -6.37121	SlogP: 4.1361	Reactive groups: 0

Topological Properties
Globularity: 0.075561	Sterimol/B1: 3.14515	Sterimol/B2: 4.04367	Sterimol/B3: 4.55507
Sterimol/B4: 10.18	Sterimol/L: 15.5021

Surface and Volume Properties
Accessible surface: 652.294	Positive charged surface: 437.038	Negative charged surface: 215.257	Volume: 379.875
Hydrophobic surface: 571.008	Hydrophilic surface: 81.286

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.