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MMsINC code: MMs03018163

Type: Ionized
Formula: C₁₃H₁₄NO₆-

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(=O)[O-])CC

InChI:

InChI=1/C13H15NO6/c1-2-19-12(17)10(11(15)16)14-13(18)20-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4536 kcal/mol

Physical Properties
Molecular Weight: 280.256 g/mol	logS: -2.5995	SlogP: -0.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0584855	Sterimol/B1: 2.90972	Sterimol/B2: 3.35271	Sterimol/B3: 3.96713
Sterimol/B4: 5.77506	Sterimol/L: 17.003

Surface and Volume Properties
Accessible surface: 541.166	Positive charged surface: 302.479	Negative charged surface: 238.687	Volume: 253
Hydrophobic surface: 343.62	Hydrophilic surface: 197.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03018162
PUBCHEM-ZINC03593152