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MMsINC code: MMs01301533

Type: Ionized
Formula: C₁₆H₁₇N₂O₅-

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C16H18N2O5/c19-12(20)8-2-1-5-9-17-16(23)14(21)13-10-6-3-4-7-11(10)18-15(13)22/h3-4,6-7,18,22H,1-2,5,8-9H2,(H,17,23)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0654 kcal/mol

Physical Properties
Molecular Weight: 317.321 g/mol	logS: -2.84509	SlogP: 0.4827	Reactive groups: 0

Topological Properties
Globularity: 0.0176822	Sterimol/B1: 2.50739	Sterimol/B2: 2.96343	Sterimol/B3: 3.3183
Sterimol/B4: 7.72563	Sterimol/L: 19.2408

Surface and Volume Properties
Accessible surface: 573.217	Positive charged surface: 316.699	Negative charged surface: 250.668	Volume: 292.125
Hydrophobic surface: 338.606	Hydrophilic surface: 234.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01301527
ENAMINE-ZINC03191967