MMsINC Database Search


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MMsINC code: MMs02762165

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H14N2O3/c1-13-12(17)8-6-11(16)14(7-8)9-2-4-10(15)5-3-9/h2-5,8,15H,6-7H2,1H3,(H,13,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0912 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.07884	SlogP: 0.4911	Reactive groups: 0

Topological Properties
Globularity: 0.135116	Sterimol/B1: 2.38125	Sterimol/B2: 2.44421	Sterimol/B3: 5.12974
Sterimol/B4: 5.45467	Sterimol/L: 14.3053

Surface and Volume Properties
Accessible surface: 445.714	Positive charged surface: 307.064	Negative charged surface: 138.651	Volume: 219
Hydrophobic surface: 315.863	Hydrophilic surface: 129.851

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.