MMsINC Database Search


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MMsINC code: MMs00668669

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C19H21NO7/c1-23-12-5-7-13(8-6-12)27-11-18(21)20-15-10-17(25-3)16(24-2)9-14(15)19(22)26-4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.976 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -3.96456	SlogP: 2.5165	Reactive groups: 0

Topological Properties
Globularity: 0.0169652	Sterimol/B1: 2.68504	Sterimol/B2: 3.23863	Sterimol/B3: 5.68035
Sterimol/B4: 7.64148	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 664.347	Positive charged surface: 517.004	Negative charged surface: 147.343	Volume: 346.125
Hydrophobic surface: 565.744	Hydrophilic surface: 98.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.