MMsINC Database Search


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MMsINC code: MMs02368425

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O=C1c2c([nH]c(C)c2C(OCC)=O)C(=O)C=C1C(C)(C)C

InChI:

InChI=1/C16H19NO4/c1-6-21-15(20)11-8(2)17-13-10(18)7-9(16(3,4)5)14(19)12(11)13/h7,17H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6284 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.83044	SlogP: 2.85132	Reactive groups: 1

Topological Properties
Globularity: 0.0817554	Sterimol/B1: 2.31517	Sterimol/B2: 2.52283	Sterimol/B3: 4.5904
Sterimol/B4: 8.32463	Sterimol/L: 13.4091

Surface and Volume Properties
Accessible surface: 535.404	Positive charged surface: 324.973	Negative charged surface: 210.431	Volume: 278.875
Hydrophobic surface: 329.727	Hydrophilic surface: 205.677

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.