MMsINC Database Search


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MMsINC code: MMs01418079

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C19H19NO7/c1-24-14-9-6-10-15(25-2)17(14)19(23)27-11-16(21)20-13-8-5-4-7-12(13)18(22)26-3/h4-10H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.964 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.24553	SlogP: 2.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0878884	Sterimol/B1: 2.33045	Sterimol/B2: 2.60856	Sterimol/B3: 5.44736
Sterimol/B4: 8.6228	Sterimol/L: 17.7941

Surface and Volume Properties
Accessible surface: 667.065	Positive charged surface: 474.06	Negative charged surface: 193.005	Volume: 340.5
Hydrophobic surface: 556.037	Hydrophilic surface: 111.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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.