MMsINC Database Search


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MMsINC code: MMs01352961

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C20H17NO5/c22-19(21-13-16-9-6-12-24-16)14-25-20(23)17-10-4-5-11-18(17)26-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0373 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.24136	SlogP: 3.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0302584	Sterimol/B1: 2.27573	Sterimol/B2: 3.46238	Sterimol/B3: 3.71621
Sterimol/B4: 8.13949	Sterimol/L: 20.0039

Surface and Volume Properties
Accessible surface: 642.91	Positive charged surface: 363.89	Negative charged surface: 279.019	Volume: 331
Hydrophobic surface: 536.109	Hydrophilic surface: 106.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.