MMsINC Database Search


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MMsINC code: MMs01662127

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.815 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -7.14439	SlogP: 4.23622	Reactive groups: 0

Topological Properties
Globularity: 0.0169874	Sterimol/B1: 3.48575	Sterimol/B2: 3.72463	Sterimol/B3: 5.42354
Sterimol/B4: 5.76038	Sterimol/L: 20.7417

Surface and Volume Properties
Accessible surface: 679.344	Positive charged surface: 390.793	Negative charged surface: 288.551	Volume: 377.125
Hydrophobic surface: 480.728	Hydrophilic surface: 198.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.