MMsINC Database Search


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MMsINC code: MMs01323526

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C19H21NO5/c1-23-15-9-6-10-16(24-2)18(15)19(22)25-13-17(21)20-12-11-14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6969 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.86931	SlogP: 2.21947	Reactive groups: 0

Topological Properties
Globularity: 0.0437972	Sterimol/B1: 2.35244	Sterimol/B2: 3.31773	Sterimol/B3: 4.19255
Sterimol/B4: 9.52389	Sterimol/L: 19.1196

Surface and Volume Properties
Accessible surface: 666.112	Positive charged surface: 455.817	Negative charged surface: 210.295	Volume: 332
Hydrophobic surface: 565.779	Hydrophilic surface: 100.333

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.