MMsINC Database Search


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MMsINC code: MMs00794107

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C16H15NO5/c1-2-22-14-6-4-3-5-11(14)15(19)17-13-8-7-10(18)9-12(13)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0998 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.60036	SlogP: 1.4067	Reactive groups: 0

Topological Properties
Globularity: 0.0910336	Sterimol/B1: 2.07961	Sterimol/B2: 3.63692	Sterimol/B3: 4.28336
Sterimol/B4: 8.85049	Sterimol/L: 14.1352

Surface and Volume Properties
Accessible surface: 531.339	Positive charged surface: 297.557	Negative charged surface: 233.782	Volume: 275.25
Hydrophobic surface: 357.104	Hydrophilic surface: 174.235

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:

MMs00794106
CHEMBRIDGE-ZINC04826450