MMsINC Database Search


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MMsINC code: MMs00733750

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C17H17NO4/c1-11-6-12(2)8-15(7-11)22-10-16(19)18-14-5-3-4-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7619 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.60938	SlogP: 1.68444	Reactive groups: 0

Topological Properties
Globularity: 0.00589431	Sterimol/B1: 2.15317	Sterimol/B2: 2.51942	Sterimol/B3: 2.5423
Sterimol/B4: 7.58319	Sterimol/L: 17.6675

Surface and Volume Properties
Accessible surface: 570.419	Positive charged surface: 308.514	Negative charged surface: 261.905	Volume: 287.5
Hydrophobic surface: 424.32	Hydrophilic surface: 146.099

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:

MMs00733749
CHEMBRIDGE-ZINC02880830