MMsINC Database Search


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MMsINC code: MMs01957883

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1cc(OC)ccc1OC)c2

InChI:

InChI=1/C21H23NO7/c1-21(2)10-16(24)20-15(23)8-13(9-18(20)29-21)28-11-19(25)22-14-7-12(26-3)5-6-17(14)27-4/h5-9,23H,10-11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.43 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -4.21097	SlogP: 3.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0262631	Sterimol/B1: 3.54155	Sterimol/B2: 3.57269	Sterimol/B3: 3.78608
Sterimol/B4: 7.84371	Sterimol/L: 19.3967

Surface and Volume Properties
Accessible surface: 678.592	Positive charged surface: 483.635	Negative charged surface: 194.957	Volume: 365.625
Hydrophobic surface: 493.839	Hydrophilic surface: 184.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.