MMsINC Database Search


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MMsINC code: MMs02026772

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1C(=O)C(C(C=2C(OC(=CC=2O)C)=O)c2ccc(N(C)C)cc2)=C(O)C=C1C

InChI:

InChI=1/C21H21NO6/c1-11-9-15(23)18(20(25)27-11)17(13-5-7-14(8-6-13)22(3)4)19-16(24)10-12(2)28-21(19)26/h5-10,17,23-24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.314 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.51276	SlogP: 3.3816	Reactive groups: 0

Topological Properties
Globularity: 0.160457	Sterimol/B1: 2.07317	Sterimol/B2: 3.13756	Sterimol/B3: 4.90877
Sterimol/B4: 11.8029	Sterimol/L: 13.9286

Surface and Volume Properties
Accessible surface: 617.77	Positive charged surface: 422.287	Negative charged surface: 195.483	Volume: 351.125
Hydrophobic surface: 478.268	Hydrophilic surface: 139.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.