MMsINC Database Search


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MMsINC code: MMs03755280

Type: Ionized
Formula: C₁₁H₁₁NO₅-2

SMILES:

OC(NC(Cc1ccccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H13NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8-9,12-13H,6H2,(H,14,15)(H,16,17)/p-2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2528 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.37762	SlogP: -2.99453	Reactive groups: 0

Topological Properties
Globularity: 0.214894	Sterimol/B1: 3.4817	Sterimol/B2: 3.98831	Sterimol/B3: 4.08933
Sterimol/B4: 5.59201	Sterimol/L: 11.5721

Surface and Volume Properties
Accessible surface: 434.999	Positive charged surface: 197.145	Negative charged surface: 237.854	Volume: 208.125
Hydrophobic surface: 225.612	Hydrophilic surface: 209.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03755279
PUBCHEM-ZINC06475380