MMsINC Database Search


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MMsINC code: MMs03217151

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

Oc1cc(ccc1N)CC(N)C(O)=O

InChI:

InChI=1/C9H12N2O3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,10-11H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.335 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.46604	SlogP: -0.07123	Reactive groups: 0

Topological Properties
Globularity: 0.0625244	Sterimol/B1: 2.45056	Sterimol/B2: 2.59485	Sterimol/B3: 3.69197
Sterimol/B4: 5.08179	Sterimol/L: 12.4461

Surface and Volume Properties
Accessible surface: 392.778	Positive charged surface: 260.993	Negative charged surface: 131.785	Volume: 181.125
Hydrophobic surface: 150.512	Hydrophilic surface: 242.266

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.