MMsINC Database Search


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MMsINC code: MMs00087659

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(CC)c1cc2c([nH]c(C(O)=O)c2CCN)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3125 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.90108	SlogP: 1.76597	Reactive groups: 0

Topological Properties
Globularity: 0.0333869	Sterimol/B1: 2.67975	Sterimol/B2: 2.79296	Sterimol/B3: 4.22969
Sterimol/B4: 5.86564	Sterimol/L: 14.6463

Surface and Volume Properties
Accessible surface: 484.926	Positive charged surface: 335.346	Negative charged surface: 144.729	Volume: 239.5
Hydrophobic surface: 272.13	Hydrophilic surface: 212.796

Pharmacophoric Properties
Hydrogen bond donors: 4	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.