MMsINC Database Search


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MMsINC code: MMs00635890

Type: Ionized
Formula: C₁₉H₁₄NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15NO4/c21-18(20-15-8-3-7-14(11-15)19(22)23)12-24-17-10-4-6-13-5-1-2-9-16(13)17/h1-11H,12H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4247 kcal/mol

Physical Properties
Molecular Weight: 320.324 g/mol	logS: -5.53942	SlogP: 2.2208	Reactive groups: 0

Topological Properties
Globularity: 0.00204024	Sterimol/B1: 2.38058	Sterimol/B2: 2.39081	Sterimol/B3: 3.13393
Sterimol/B4: 7.07748	Sterimol/L: 17.6561

Surface and Volume Properties
Accessible surface: 576.004	Positive charged surface: 286.563	Negative charged surface: 277.502	Volume: 301.625
Hydrophobic surface: 435.963	Hydrophilic surface: 140.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00635889
CHEMBRIDGE-ZINC00619796