MMsINC Database Search


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MMsINC code: MMs00296796

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O=C1N(C(C(C)C)C(=O)[O-])C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H15NO4/c1-9(2)14(17(21)22)18-15(19)11-7-3-5-10-6-4-8-12(13(10)11)16(18)20/h3-9,14H,1-2H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.692 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.79965	SlogP: 1.2103	Reactive groups: 0

Topological Properties
Globularity: 0.117107	Sterimol/B1: 3.81396	Sterimol/B2: 4.6398	Sterimol/B3: 5.14214
Sterimol/B4: 5.1514	Sterimol/L: 13.378

Surface and Volume Properties
Accessible surface: 489.058	Positive charged surface: 242.986	Negative charged surface: 234.962	Volume: 272.25
Hydrophobic surface: 341.61	Hydrophilic surface: 147.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00296795
ASINEX-ZINC04017442