MMsINC Database Search


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MMsINC code: MMs01507604

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO6/c26-22(25-14-17-11-12-20-21(13-17)31-16-30-20)15-29-23(27)24(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,28H,14-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.462 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -5.22754	SlogP: 3.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0652913	Sterimol/B1: 2.37624	Sterimol/B2: 3.29264	Sterimol/B3: 5.07891
Sterimol/B4: 9.16772	Sterimol/L: 19.6811

Surface and Volume Properties
Accessible surface: 713.856	Positive charged surface: 432.728	Negative charged surface: 281.128	Volume: 387.5
Hydrophobic surface: 554.931	Hydrophilic surface: 158.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.