MMsINC Database Search


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MMsINC code: MMs00003101

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1354 kcal/mol

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

Topological Properties
Globularity: 0.0554967	Sterimol/B1: 2.94095	Sterimol/B2: 3.14664	Sterimol/B3: 3.25618
Sterimol/B4: 6.8349	Sterimol/L: 13.1778

Surface and Volume Properties
Accessible surface: 451.838	Positive charged surface: 307.353	Negative charged surface: 139.385	Volume: 217.75
Hydrophobic surface: 256.166	Hydrophilic surface: 195.672

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.