MMsINC Database Search


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MMsINC code: MMs01487481

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)c2ccc(cc2)C)C)=O)c1C

InChI:

InChI=1/C23H23NO5/c1-14-5-7-18(8-6-14)22(25)17(4)28-23(26)19-9-11-20(12-10-19)27-13-21-15(2)24-29-16(21)3/h5-12,17H,13H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.71 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.7584	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.0402045	Sterimol/B1: 3.78023	Sterimol/B2: 4.02121	Sterimol/B3: 4.36
Sterimol/B4: 5.62225	Sterimol/L: 22.2486

Surface and Volume Properties
Accessible surface: 712.013	Positive charged surface: 388.246	Negative charged surface: 323.768	Volume: 382
Hydrophobic surface: 594.728	Hydrophilic surface: 117.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.