MMsINC Database Search


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MMsINC code: MMs00396666

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

Oc1cc2c(n(CCOC=C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H19NO4/c1-4-20-9-8-17-11(3)15(16(19)21-5-2)13-10-12(18)6-7-14(13)17/h4,6-7,10,18H,1,5,8-9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5029 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.51301	SlogP: 3.25852	Reactive groups: 1

Topological Properties
Globularity: 0.104764	Sterimol/B1: 2.28409	Sterimol/B2: 2.2843	Sterimol/B3: 5.07588
Sterimol/B4: 9.03831	Sterimol/L: 15.7733

Surface and Volume Properties
Accessible surface: 571.024	Positive charged surface: 346.457	Negative charged surface: 219.886	Volume: 286.875
Hydrophobic surface: 411.094	Hydrophilic surface: 159.93

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.