MMsINC Database Search


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MMsINC code: MMs03131118

Type: Ionized
Formula: C₁₃H₁₄NO₆-

SMILES:

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

InChI:

InChI=1/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.9891 kcal/mol

Physical Properties
Molecular Weight: 280.256 g/mol	logS: -2.15421	SlogP: -0.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0803811	Sterimol/B1: 2.39209	Sterimol/B2: 3.49059	Sterimol/B3: 4.30216
Sterimol/B4: 5.82932	Sterimol/L: 16.0718

Surface and Volume Properties
Accessible surface: 521.598	Positive charged surface: 309.362	Negative charged surface: 212.236	Volume: 250.625
Hydrophobic surface: 354.144	Hydrophilic surface: 167.454

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

search links for this molecule:

Parent related molecule:

MMs03131117
PUBCHEM-ZINC04536018