MMsINC Database Search


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MMsINC code: MMs03214954

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)C=1c2c(N(C)C(=O)C=1CC=C(C)C)c(O)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8753 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.5091	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.109258	Sterimol/B1: 2.46206	Sterimol/B2: 4.41888	Sterimol/B3: 4.76964
Sterimol/B4: 6.44417	Sterimol/L: 13.8688

Surface and Volume Properties
Accessible surface: 504.286	Positive charged surface: 366.19	Negative charged surface: 138.096	Volume: 272.625
Hydrophobic surface: 433.721	Hydrophilic surface: 70.565

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.