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PUBCHEM-ZINC03068237

MMsINC code: MMs02988935

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O1c2cc(ccc2OC1)\C=C(\NC(=O)C)/C(=O)NC(CC)C(=O)[O-]

InChI:

InChI=1/C16H18N2O6/c1-3-11(16(21)22)18-15(20)12(17-9(2)19)6-10-4-5-13-14(7-10)24-8-23-13/h4-7,11H,3,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/b12-6-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3054 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.02268	SlogP: -0.463	Reactive groups: 0

Topological Properties
Globularity: 0.097885	Sterimol/B1: 2.1327	Sterimol/B2: 4.59583	Sterimol/B3: 4.83613
Sterimol/B4: 6.0679	Sterimol/L: 15.9309

Surface and Volume Properties
Accessible surface: 570.355	Positive charged surface: 345.297	Negative charged surface: 225.059	Volume: 304.125
Hydrophobic surface: 365.208	Hydrophilic surface: 205.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs02988934
PUBCHEM-ZINC03068237