MMsINC Database Search


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MMsINC code: MMs02618406

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1NC(=O)C

InChI:

InChI=1/C24H19NO6/c1-16(26)25-21-10-6-5-9-20(21)24(29)30-15-22(27)17-11-13-19(14-12-17)31-23(28)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.5 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -6.18937	SlogP: 3.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0177401	Sterimol/B1: 1.969	Sterimol/B2: 3.54944	Sterimol/B3: 3.65142
Sterimol/B4: 8.99269	Sterimol/L: 22.6463

Surface and Volume Properties
Accessible surface: 722.626	Positive charged surface: 399.231	Negative charged surface: 323.395	Volume: 386.75
Hydrophobic surface: 586.476	Hydrophilic surface: 136.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.