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MMsINC code: MMs02874411

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)NNC(=O)CCC(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H16N2O5/c19-14(7-8-16(21)22)17-18-15(20)10-23-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,17,19)(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1591 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.52988	SlogP: 1.2308	Reactive groups: 0

Topological Properties
Globularity: 0.00393168	Sterimol/B1: 2.37445	Sterimol/B2: 2.37633	Sterimol/B3: 3.79779
Sterimol/B4: 4.44842	Sterimol/L: 21.6818

Surface and Volume Properties
Accessible surface: 590.5	Positive charged surface: 336.976	Negative charged surface: 242.454	Volume: 288.5
Hydrophobic surface: 371.446	Hydrophilic surface: 219.054

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02874412
PUBCHEM-ZINC02132153