MMsINC Database Search


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MMsINC code: MMs03724403

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1c2[nH]cc(c2ccc1)CC(N)C(O)=O

InChI:

InChI=1/C12H14N2O3/c1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2673 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.44739	SlogP: 1.13087	Reactive groups: 0

Topological Properties
Globularity: 0.0411425	Sterimol/B1: 2.76222	Sterimol/B2: 3.26901	Sterimol/B3: 4.0589
Sterimol/B4: 4.89174	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 440.841	Positive charged surface: 291.502	Negative charged surface: 146.284	Volume: 219.875
Hydrophobic surface: 257.71	Hydrophilic surface: 183.131

Pharmacophoric Properties
Hydrogen bond donors: 4	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.