MMsINC Database Search


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MMsINC code: MMs03099171

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)N1CC(NCC1)C(O)=O

InChI:

InChI=1/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1497 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.41346	SlogP: 0.948	Reactive groups: 0

Topological Properties
Globularity: 0.0738499	Sterimol/B1: 3.50898	Sterimol/B2: 3.63299	Sterimol/B3: 3.80665
Sterimol/B4: 4.65213	Sterimol/L: 15.8821

Surface and Volume Properties
Accessible surface: 507.486	Positive charged surface: 338.058	Negative charged surface: 169.428	Volume: 246.875
Hydrophobic surface: 347.488	Hydrophilic surface: 159.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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.