MMsINC Database Search


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MMsINC code: MMs01895457

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C

InChI:

InChI=1/C16H17NO4/c1-9-5-6-12(21-9)7-8-13(18)15-10(2)14(11(3)17-15)16(19)20-4/h5-8,17H,1-4H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4569 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.4802	SlogP: 3.21566	Reactive groups: 1

Topological Properties
Globularity: 0.0157437	Sterimol/B1: 2.86654	Sterimol/B2: 3.04263	Sterimol/B3: 3.25696
Sterimol/B4: 6.45414	Sterimol/L: 17.3668

Surface and Volume Properties
Accessible surface: 565.438	Positive charged surface: 338.213	Negative charged surface: 227.225	Volume: 278.25
Hydrophobic surface: 470.264	Hydrophilic surface: 95.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.