MMsINC Database Search


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MMsINC code: MMs01717930

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H19NO7/c1-12-17(23)8-7-16-14(9-18(24)29-20(12)16)11-28-19(25)10-22-21(26)13-3-5-15(27-2)6-4-13/h3-9,23H,10-11H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.694 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -4.97813	SlogP: 1.98482	Reactive groups: 1

Topological Properties
Globularity: 0.00423992	Sterimol/B1: 2.45327	Sterimol/B2: 2.51131	Sterimol/B3: 5.20484
Sterimol/B4: 5.20674	Sterimol/L: 21.8474

Surface and Volume Properties
Accessible surface: 677.247	Positive charged surface: 416.222	Negative charged surface: 261.026	Volume: 357.625
Hydrophobic surface: 475.217	Hydrophilic surface: 202.03

Pharmacophoric Properties
Hydrogen bond donors: 2	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.