MMsINC Database Search


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MMsINC code: MMs01451045

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C21H23NO7/c1-12(23)14-6-8-16(9-7-14)22-20(24)13(2)29-21(25)15-10-17(26-3)19(28-5)18(11-15)27-4/h6-11,13H,1-5H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.43 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -4.55366	SlogP: 3.099	Reactive groups: 0

Topological Properties
Globularity: 0.0423968	Sterimol/B1: 2.17722	Sterimol/B2: 2.21428	Sterimol/B3: 5.32364
Sterimol/B4: 8.43183	Sterimol/L: 19.5575

Surface and Volume Properties
Accessible surface: 706.472	Positive charged surface: 497.854	Negative charged surface: 208.618	Volume: 374
Hydrophobic surface: 556.784	Hydrophilic surface: 149.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.