MMsINC Database Search


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MMsINC code: MMs01421965

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)COc1ccc(cc1)C=O

InChI:

InChI=1/C19H19NO7/c1-24-15-7-8-16(17(9-15)25-2)20-18(22)11-27-19(23)12-26-14-5-3-13(10-21)4-6-14/h3-10H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.902 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -3.94673	SlogP: 2.077	Reactive groups: 1

Topological Properties
Globularity: 0.0091334	Sterimol/B1: 1.969	Sterimol/B2: 2.81502	Sterimol/B3: 3.18058
Sterimol/B4: 8.73976	Sterimol/L: 21.5693

Surface and Volume Properties
Accessible surface: 673.984	Positive charged surface: 466.895	Negative charged surface: 207.089	Volume: 340.375
Hydrophobic surface: 498.376	Hydrophilic surface: 175.608

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.