MMsINC Database Search


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MMsINC code: MMs03715018

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C12H14N2O3/c1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7273 kcal/mol

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

Topological Properties
Globularity: 0.0398994	Sterimol/B1: 2.9323	Sterimol/B2: 2.99017	Sterimol/B3: 3.01613
Sterimol/B4: 6.14433	Sterimol/L: 14.8474

Surface and Volume Properties
Accessible surface: 439.7	Positive charged surface: 292.367	Negative charged surface: 144.632	Volume: 220.5
Hydrophobic surface: 254.245	Hydrophilic surface: 185.455

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.