MMsINC Database Search


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MMsINC code: MMs00396661

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

Oc1cc2c(n(CCCOC=C)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C16H19NO3/c1-4-20-9-5-8-17-11(2)16(12(3)18)14-10-13(19)6-7-15(14)17/h4,6-7,10,19H,1,5,8-9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1896 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.31811	SlogP: 3.67452	Reactive groups: 1

Topological Properties
Globularity: 0.0926055	Sterimol/B1: 2.4124	Sterimol/B2: 2.57814	Sterimol/B3: 4.92831
Sterimol/B4: 8.33377	Sterimol/L: 15.1175

Surface and Volume Properties
Accessible surface: 544.433	Positive charged surface: 320.979	Negative charged surface: 218.988	Volume: 278.375
Hydrophobic surface: 406	Hydrophilic surface: 138.433

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.