MMsINC Database Search


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MMsINC code: MMs01774746

Type: Neutral
Formula: C₂₃H₂₃NO₇

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1cc(OC(=O)C(NC(OC(C)(C)C)=O)C)cc2

InChI:

InChI=1/C23H23NO7/c1-14(24-22(27)31-23(2,3)4)21(26)30-16-10-11-17-18(12-16)28-13-19(20(17)25)29-15-8-6-5-7-9-15/h5-14H,1-4H3,(H,24,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.244 kcal/mol

Physical Properties
Molecular Weight: 425.437 g/mol	logS: -6.20492	SlogP: 4.0007	Reactive groups: 1

Topological Properties
Globularity: 0.0314515	Sterimol/B1: 2.23138	Sterimol/B2: 2.25005	Sterimol/B3: 4.79835
Sterimol/B4: 7.87147	Sterimol/L: 21.9108

Surface and Volume Properties
Accessible surface: 725.615	Positive charged surface: 426.361	Negative charged surface: 299.255	Volume: 394.75
Hydrophobic surface: 542.662	Hydrophilic surface: 182.953

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.