MMsINC Database Search


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MMsINC code: MMs00722520

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1c(cccc1C)C

InChI:

InChI=1/C17H17NO5/c1-10-4-3-5-11(2)16(10)23-9-15(20)18-14-7-6-12(19)8-13(14)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0357 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.62053	SlogP: 1.39004	Reactive groups: 0

Topological Properties
Globularity: 0.0988886	Sterimol/B1: 2.28134	Sterimol/B2: 3.5886	Sterimol/B3: 5.62831
Sterimol/B4: 7.33981	Sterimol/L: 16.9226

Surface and Volume Properties
Accessible surface: 552.06	Positive charged surface: 295.889	Negative charged surface: 256.171	Volume: 291.5
Hydrophobic surface: 386.871	Hydrophilic surface: 165.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00722519
CHEMBRIDGE-ZINC02835187