MMsINC Database Search


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MMsINC code: MMs00175059

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C11H12N2O3/c12-11(16)7-5-10(15)13(6-7)8-1-3-9(14)4-2-8/h1-4,7,14H,5-6H2,(H2,12,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7117 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.18483	SlogP: 0.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0274364	Sterimol/B1: 2.68749	Sterimol/B2: 2.98693	Sterimol/B3: 3.05738
Sterimol/B4: 5.03143	Sterimol/L: 14.0362

Surface and Volume Properties
Accessible surface: 412.223	Positive charged surface: 258.44	Negative charged surface: 153.783	Volume: 199.75
Hydrophobic surface: 224.611	Hydrophilic surface: 187.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.