MMsINC Database Search


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MMsINC code: MMs03777689

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

Oc1ccccc1C(=O)NC(CCCN)C(O)=O

InChI:

InChI=1/C12H16N2O4/c13-7-3-5-9(12(17)18)14-11(16)8-4-1-2-6-10(8)15/h1-2,4,6,9,15H,3,5,7,13H2,(H,14,16)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2848 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.2598	SlogP: 0.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0974449	Sterimol/B1: 2.27216	Sterimol/B2: 2.96631	Sterimol/B3: 4.78495
Sterimol/B4: 7.41864	Sterimol/L: 13.2396

Surface and Volume Properties
Accessible surface: 488.698	Positive charged surface: 318.913	Negative charged surface: 169.785	Volume: 234.75
Hydrophobic surface: 266.939	Hydrophilic surface: 221.759

Pharmacophoric Properties
Hydrogen bond donors: 5	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.