MMsINC Database Search


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MMsINC code: MMs00882141

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C16H19NO5/c1-5-6-22-16(20)13-9(3)12-10(17-13)7-8(2)11(14(12)18)15(19)21-4/h5,8,11,17H,1,6-7H2,2-4H3/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1884 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.54279	SlogP: 1.82999	Reactive groups: 0

Topological Properties
Globularity: 0.0396907	Sterimol/B1: 1.969	Sterimol/B2: 3.1062	Sterimol/B3: 3.58682
Sterimol/B4: 7.14259	Sterimol/L: 18.0549

Surface and Volume Properties
Accessible surface: 557.664	Positive charged surface: 385.975	Negative charged surface: 171.688	Volume: 287
Hydrophobic surface: 361.376	Hydrophilic surface: 196.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.