MMsINC Database Search


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MMsINC code: MMs00619554

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H17NO4/c1-13-11-17(16-5-3-4-6-18(16)21-13)20(23)25-12-19(22)14-7-9-15(24-2)10-8-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.47 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.81817	SlogP: 3.59152	Reactive groups: 0

Topological Properties
Globularity: 0.00505798	Sterimol/B1: 2.01508	Sterimol/B2: 2.39433	Sterimol/B3: 2.50549
Sterimol/B4: 8.93819	Sterimol/L: 19.1857

Surface and Volume Properties
Accessible surface: 602.544	Positive charged surface: 370.804	Negative charged surface: 226.697	Volume: 320
Hydrophobic surface: 511.008	Hydrophilic surface: 91.536

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.