MMsINC Database Search


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MMsINC code: MMs01578592

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H21NO5/c1-3-24-19(22)15-7-9-16(10-8-15)25-13-18(21)20-12-14-5-4-6-17(11-14)23-2/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1057 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.13505	SlogP: 2.8335	Reactive groups: 0

Topological Properties
Globularity: 0.029316	Sterimol/B1: 2.03743	Sterimol/B2: 3.97524	Sterimol/B3: 3.98132
Sterimol/B4: 8.03027	Sterimol/L: 20.8885

Surface and Volume Properties
Accessible surface: 657.384	Positive charged surface: 446.571	Negative charged surface: 210.812	Volume: 333
Hydrophobic surface: 523.699	Hydrophilic surface: 133.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.