MMsINC Database Search


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MMsINC code: MMs01538801

Type: Tautomer
Formula: C₁₆H₁₉NO₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CN1CCCCC1

InChI:

InChI=1/C16H19NO3/c1-11-14(18)6-5-13-12(9-15(19)20-16(11)13)10-17-7-3-2-4-8-17/h5-6,9,18H,2-4,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.873 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.23115	SlogP: 2.48892	Reactive groups: 0

Topological Properties
Globularity: 0.109586	Sterimol/B1: 2.83053	Sterimol/B2: 4.29346	Sterimol/B3: 4.36311
Sterimol/B4: 5.76382	Sterimol/L: 13.8671

Surface and Volume Properties
Accessible surface: 493.72	Positive charged surface: 342.904	Negative charged surface: 150.815	Volume: 264.5
Hydrophobic surface: 381.929	Hydrophilic surface: 111.791

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

search links for this molecule:

Parent related molecule:

MMs01538800
ENAMINE-ZINC04340529