MMsINC Database Search


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MMsINC code: MMs02357143

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)Cc1ccc(N)cc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1044 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.38873	SlogP: 0.24547	Reactive groups: 0

Topological Properties
Globularity: 0.0558401	Sterimol/B1: 2.96914	Sterimol/B2: 3.24235	Sterimol/B3: 3.64126
Sterimol/B4: 6.87728	Sterimol/L: 15.8313

Surface and Volume Properties
Accessible surface: 522.258	Positive charged surface: 331.154	Negative charged surface: 191.104	Volume: 254
Hydrophobic surface: 242.742	Hydrophilic surface: 279.516

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02357144
NCID-ZINC01734981