MMsINC Database Search


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MMsINC code: MMs01782555

Type: Neutral
Formula: C₂₄H₂₅NO₆

SMILES:

O1c2c(C(=CC1=O)C)c(OC(=O)C(NC(OC(C)(C)C)=O)c1ccccc1)cc(c2)C

InChI:

InChI=1/C24H25NO6/c1-14-11-17-20(15(2)13-19(26)29-17)18(12-14)30-22(27)21(16-9-7-6-8-10-16)25-23(28)31-24(3,4)5/h6-13,21H,1-5H3,(H,25,28)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.089 kcal/mol

Physical Properties
Molecular Weight: 423.465 g/mol	logS: -6.9204	SlogP: 4.58422	Reactive groups: 0

Topological Properties
Globularity: 0.130335	Sterimol/B1: 2.21796	Sterimol/B2: 5.24138	Sterimol/B3: 6.88921
Sterimol/B4: 8.18934	Sterimol/L: 16.4379

Surface and Volume Properties
Accessible surface: 695.476	Positive charged surface: 407.079	Negative charged surface: 288.397	Volume: 401.75
Hydrophobic surface: 527.625	Hydrophilic surface: 167.851

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.