MMsINC Database Search


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MMsINC code: MMs00329166

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1cc2c(n(C)c(C(O)=O)c2CCN)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8942 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.46788	SlogP: 1.74547	Reactive groups: 0

Topological Properties
Globularity: 0.0470495	Sterimol/B1: 2.01489	Sterimol/B2: 2.46601	Sterimol/B3: 2.99497
Sterimol/B4: 8.8044	Sterimol/L: 13.0134

Surface and Volume Properties
Accessible surface: 468.471	Positive charged surface: 354.448	Negative charged surface: 109.273	Volume: 237.625
Hydrophobic surface: 307.327	Hydrophilic surface: 161.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.