MMsINC Database Search


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MMsINC code: MMs01082126

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O=C1N(CC(OCC(=O)c2cc(ccc2C)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17NO5/c1-12-7-8-13(2)16(9-12)17(22)11-26-18(23)10-21-19(24)14-5-3-4-6-15(14)20(21)25/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0185 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.38999	SlogP: 2.32554	Reactive groups: 1

Topological Properties
Globularity: 0.0382702	Sterimol/B1: 1.969	Sterimol/B2: 3.99971	Sterimol/B3: 4.07258
Sterimol/B4: 7.75587	Sterimol/L: 18.3847

Surface and Volume Properties
Accessible surface: 614.222	Positive charged surface: 348.274	Negative charged surface: 265.948	Volume: 323.75
Hydrophobic surface: 470.37	Hydrophilic surface: 143.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.