MMsINC Database Search


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MMsINC code: MMs02035934

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

Oc1ccc(NC(=O)CC(N(C)C)C(O)=O)cc1

InChI:

InChI=1/C12H16N2O4/c1-14(2)10(12(17)18)7-11(16)13-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2946 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.00067	SlogP: 0.7356	Reactive groups: 0

Topological Properties
Globularity: 0.0631916	Sterimol/B1: 2.49959	Sterimol/B2: 2.55342	Sterimol/B3: 4.09864
Sterimol/B4: 5.72697	Sterimol/L: 14.2497

Surface and Volume Properties
Accessible surface: 471.668	Positive charged surface: 334.88	Negative charged surface: 136.789	Volume: 234
Hydrophobic surface: 307.51	Hydrophilic surface: 164.158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.