MMsINC Database Search


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MMsINC code: MMs03944197

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1c2c(n(cc2CO)C(OC(C)(C)C)=O)ccc1

InChI:

InChI=1/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)19-17(22)10-7-11-18(19)25-14-15-8-5-4-6-9-15/h4-12,23H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.365 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.60385	SlogP: 5.0286	Reactive groups: 0

Topological Properties
Globularity: 0.0441046	Sterimol/B1: 2.37645	Sterimol/B2: 4.87277	Sterimol/B3: 5.31214
Sterimol/B4: 5.91049	Sterimol/L: 18.607

Surface and Volume Properties
Accessible surface: 640.547	Positive charged surface: 399.76	Negative charged surface: 234.907	Volume: 346
Hydrophobic surface: 497.519	Hydrophilic surface: 143.028

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.