MMsINC Database Search


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MMsINC code: MMs01455084

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C19H21NO6/c1-12-5-4-6-14(18(12)22)19(23)26-11-17(21)20-10-13-7-8-15(24-2)16(9-13)25-3/h4-9,22H,10-11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.973 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.60636	SlogP: 2.45742	Reactive groups: 0

Topological Properties
Globularity: 0.0495851	Sterimol/B1: 2.63017	Sterimol/B2: 3.82253	Sterimol/B3: 5.38849
Sterimol/B4: 5.58022	Sterimol/L: 21.1367

Surface and Volume Properties
Accessible surface: 657.68	Positive charged surface: 471.188	Negative charged surface: 186.491	Volume: 339.125
Hydrophobic surface: 516.956	Hydrophilic surface: 140.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.