MMsINC Database Search


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MMsINC code: MMs01442691

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NCCC)=O)cccc2

InChI:

InChI=1/C16H17NO4/c1-2-9-17-14(18)10-21-16(20)13-8-7-11-5-3-4-6-12(11)15(13)19/h3-8,19H,2,9-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2768 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.98409	SlogP: 2.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0072317	Sterimol/B1: 2.39576	Sterimol/B2: 2.47171	Sterimol/B3: 3.63777
Sterimol/B4: 4.86328	Sterimol/L: 19.4337

Surface and Volume Properties
Accessible surface: 550.528	Positive charged surface: 351.118	Negative charged surface: 188.017	Volume: 276.5
Hydrophobic surface: 405.652	Hydrophilic surface: 144.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.