MMsINC Database Search


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MMsINC code: MMs00767469

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O=C1N(CC(OC)OC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H15NO4/c1-20-13(21-2)9-17-15(18)11-7-3-5-10-6-4-8-12(14(10)11)16(17)19/h3-8,13H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6366 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.97862	SlogP: 2.0547	Reactive groups: 0

Topological Properties
Globularity: 0.112514	Sterimol/B1: 2.38866	Sterimol/B2: 3.34358	Sterimol/B3: 4.87519
Sterimol/B4: 6.33567	Sterimol/L: 12.7624

Surface and Volume Properties
Accessible surface: 484.959	Positive charged surface: 336.573	Negative charged surface: 138.465	Volume: 266
Hydrophobic surface: 433.313	Hydrophilic surface: 51.646

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.