MMsINC Database Search


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MMsINC code: MMs03215836

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1cc2C3CCN(C(=O)C)C3(O)Nc2cc1

InChI:

InChI=1/C13H16N2O3/c1-8(16)15-6-5-11-10-7-9(18-2)3-4-12(10)14-13(11,15)17/h3-4,7,11,14,17H,5-6H2,1-2H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4912 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.62408	SlogP: 1.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0491474	Sterimol/B1: 2.56376	Sterimol/B2: 3.61892	Sterimol/B3: 4.08581
Sterimol/B4: 4.90424	Sterimol/L: 15.15

Surface and Volume Properties
Accessible surface: 460.011	Positive charged surface: 334.184	Negative charged surface: 125.827	Volume: 232.75
Hydrophobic surface: 361.002	Hydrophilic surface: 99.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.