MMsINC Database Search


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MMsINC code: MMs01410377

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)Nc1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H21NO7/c1-23-12-5-7-14(16(9-12)25-3)19(22)27-11-18(21)20-15-8-6-13(24-2)10-17(15)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)=133.631 kcal/mol

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

Topological Properties
Globularity: 0.0180355	Sterimol/B1: 1.969	Sterimol/B2: 2.81546	Sterimol/B3: 3.59088
Sterimol/B4: 8.73244	Sterimol/L: 18.7472

Surface and Volume Properties
Accessible surface: 667.644	Positive charged surface: 520.237	Negative charged surface: 147.406	Volume: 348
Hydrophobic surface: 558.638	Hydrophilic surface: 109.006

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.