MMsINC Database Search


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MMsINC code: MMs01564784

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H19NO6/c1-12-4-3-5-15(17(12)22)19(24)26-11-16(21)20-10-13-6-8-14(9-7-13)18(23)25-2/h3-9,22H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.471 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -3.88733	SlogP: 2.22682	Reactive groups: 0

Topological Properties
Globularity: 0.0227296	Sterimol/B1: 2.61998	Sterimol/B2: 3.45548	Sterimol/B3: 3.92578
Sterimol/B4: 5.75701	Sterimol/L: 22.3315

Surface and Volume Properties
Accessible surface: 653.216	Positive charged surface: 430.586	Negative charged surface: 222.63	Volume: 332.75
Hydrophobic surface: 487.985	Hydrophilic surface: 165.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.