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MMsINC code: MMs02536598

Type: Ionized
Formula: C₁₆H₁₇NO₅-2

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8786 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.23036	SlogP: -0.52623	Reactive groups: 0

Topological Properties
Globularity: 0.0725108	Sterimol/B1: 3.21564	Sterimol/B2: 3.8959	Sterimol/B3: 4.3161
Sterimol/B4: 5.15779	Sterimol/L: 15.436

Surface and Volume Properties
Accessible surface: 520.309	Positive charged surface: 294.281	Negative charged surface: 226.028	Volume: 277.875
Hydrophobic surface: 347.964	Hydrophilic surface: 172.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02536597
NIH-ZINC05094770