MMsINC Database Search


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MMsINC code: MMs00803302

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15NO3/c19-17(20)15-12-18(16-9-5-4-8-14(15)16)10-11-21-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5514 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.64336	SlogP: 2.3502	Reactive groups: 0

Topological Properties
Globularity: 0.0880736	Sterimol/B1: 3.31315	Sterimol/B2: 4.54687	Sterimol/B3: 4.87877
Sterimol/B4: 5.76978	Sterimol/L: 15.449

Surface and Volume Properties
Accessible surface: 525.123	Positive charged surface: 274.889	Negative charged surface: 244.579	Volume: 272.125
Hydrophobic surface: 413.165	Hydrophilic surface: 111.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00803301
CHEMBRIDGE-ZINC04854679