MMsINC Database Search


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MMsINC code: MMs00341524

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCCOC12c1c(N(Cc3cc(OC)c(OC)cc3)C2=O)c(ccc1)C

InChI:

InChI=1/C21H23NO5/c1-14-6-4-7-16-19(14)22(20(23)21(16)26-10-5-11-27-21)13-15-8-9-17(24-2)18(12-15)25-3/h4,6-9,12H,5,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.427 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.32436	SlogP: 3.72662	Reactive groups: 0

Topological Properties
Globularity: 0.163471	Sterimol/B1: 2.94935	Sterimol/B2: 2.99975	Sterimol/B3: 5.11857
Sterimol/B4: 8.83644	Sterimol/L: 14.2347

Surface and Volume Properties
Accessible surface: 604.766	Positive charged surface: 451.579	Negative charged surface: 153.187	Volume: 350.875
Hydrophobic surface: 549.252	Hydrophilic surface: 55.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.