MMsINC Database Search


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MMsINC code: MMs02313100

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C13H16N2O5/c14-10(12(17)18)6-7-11(16)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,17,18)(H,15,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3037 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.76603	SlogP: 0.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0385788	Sterimol/B1: 2.7031	Sterimol/B2: 3.2823	Sterimol/B3: 3.96774
Sterimol/B4: 4.17713	Sterimol/L: 18.2707

Surface and Volume Properties
Accessible surface: 539.155	Positive charged surface: 330.272	Negative charged surface: 208.883	Volume: 255.5
Hydrophobic surface: 292.225	Hydrophilic surface: 246.93

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.