MMsINC Database Search


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MMsINC code: MMs01958335

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)NCc1ccc(OC)cc1)c2

InChI:

InChI=1/C21H23NO6/c1-21(2)10-17(24)20-16(23)8-15(9-18(20)28-21)27-12-19(25)22-11-13-4-6-14(26-3)7-5-13/h4-9,23H,10-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.064 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.10463	SlogP: 3.1062	Reactive groups: 0

Topological Properties
Globularity: 0.0293783	Sterimol/B1: 2.82817	Sterimol/B2: 3.16245	Sterimol/B3: 4.68896
Sterimol/B4: 5.95316	Sterimol/L: 22.1503

Surface and Volume Properties
Accessible surface: 675.575	Positive charged surface: 454.017	Negative charged surface: 221.558	Volume: 359.25
Hydrophobic surface: 485.53	Hydrophilic surface: 190.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.