MMsINC Database Search


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MMsINC code: MMs01478699

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2cc(-n3c(C)c(cc3C)C(=O)COc3ccc(cc3)C(=O)C)ccc2OC1

InChI:

InChI=1/C23H21NO5/c1-14-10-20(21(26)12-27-19-7-4-17(5-8-19)16(3)25)15(2)24(14)18-6-9-22-23(11-18)29-13-28-22/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.59 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -4.58975	SlogP: 4.28714	Reactive groups: 0

Topological Properties
Globularity: 0.0228842	Sterimol/B1: 2.20631	Sterimol/B2: 3.2316	Sterimol/B3: 3.78251
Sterimol/B4: 7.26598	Sterimol/L: 21.7132

Surface and Volume Properties
Accessible surface: 674.283	Positive charged surface: 401.27	Negative charged surface: 273.013	Volume: 371.625
Hydrophobic surface: 534.796	Hydrophilic surface: 139.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.