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MMsINC code: MMs01305380

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O=C1Nc2c(cccc2)C1C(=O)C(=O)NCCCC(O)=O

InChI:

InChI=1/C14H14N2O5/c17-10(18)6-3-7-15-14(21)12(19)11-8-4-1-2-5-9(8)16-13(11)20/h1-2,4-5,11H,3,6-7H2,(H,15,21)(H,16,20)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5451 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.22885	SlogP: 0.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0371427	Sterimol/B1: 2.51472	Sterimol/B2: 2.96187	Sterimol/B3: 3.61324
Sterimol/B4: 6.93429	Sterimol/L: 17.7488

Surface and Volume Properties
Accessible surface: 526.812	Positive charged surface: 313.624	Negative charged surface: 213.188	Volume: 254.625
Hydrophobic surface: 283.602	Hydrophilic surface: 243.21

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01305381
ENAMINE-ZINC03204487