MMsINC Database Search


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MMsINC code: MMs02147681

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1084 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.03506	SlogP: 0.82787	Reactive groups: 0

Topological Properties
Globularity: 0.0604665	Sterimol/B1: 3.05389	Sterimol/B2: 3.06558	Sterimol/B3: 4.0894
Sterimol/B4: 5.07524	Sterimol/L: 13.0008

Surface and Volume Properties
Accessible surface: 418.764	Positive charged surface: 261.273	Negative charged surface: 153.34	Volume: 201.75
Hydrophobic surface: 187.369	Hydrophilic surface: 231.395

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.