MMsINC Database Search


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MMsINC code: MMs02259134

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2801 kcal/mol

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

Topological Properties
Globularity: 0.0517547	Sterimol/B1: 3.03557	Sterimol/B2: 3.29557	Sterimol/B3: 3.9357
Sterimol/B4: 4.98049	Sterimol/L: 14.3098

Surface and Volume Properties
Accessible surface: 449.257	Positive charged surface: 303.844	Negative charged surface: 140.404	Volume: 222
Hydrophobic surface: 260.256	Hydrophilic surface: 189.001

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.