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MMsINC code: MMs00715486

Type: Ionized
Formula: C₁₆H₁₇NO₅-2

SMILES:

O=C(NCc1ccc(cc1)C(=O)[O-])C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO5/c18-14(12-3-1-2-4-13(12)16(21)22)17-9-10-5-7-11(8-6-10)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)(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)=29.2784 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.11293	SlogP: -0.511	Reactive groups: 0

Topological Properties
Globularity: 0.0664207	Sterimol/B1: 3.21565	Sterimol/B2: 3.74182	Sterimol/B3: 3.77731
Sterimol/B4: 5.65735	Sterimol/L: 15.9005

Surface and Volume Properties
Accessible surface: 529.238	Positive charged surface: 298.356	Negative charged surface: 230.882	Volume: 282.5
Hydrophobic surface: 335.694	Hydrophilic surface: 193.544

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:

MMs00715485
CHEMBRIDGE-ZINC02755700