MMsINC Database Search


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MMsINC code: MMs00076891

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

Oc1cc(ccc1)\C=C\1/C(C(OC)=O)=C(N(CC)C/1=O)C

InChI:

InChI=1/C16H17NO4/c1-4-17-10(2)14(16(20)21-3)13(15(17)19)9-11-6-5-7-12(18)8-11/h5-9,18H,4H2,1-3H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5149 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.05102	SlogP: 2.0847	Reactive groups: 0

Topological Properties
Globularity: 0.087598	Sterimol/B1: 2.19019	Sterimol/B2: 2.49447	Sterimol/B3: 4.60095
Sterimol/B4: 10.0514	Sterimol/L: 13.2668

Surface and Volume Properties
Accessible surface: 526.852	Positive charged surface: 364.534	Negative charged surface: 162.318	Volume: 274.875
Hydrophobic surface: 404.885	Hydrophilic surface: 121.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.