MMsINC Database Search


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MMsINC code: MMs00483177

Type: Ionized
Formula: C₁₃H₁₄NO₆-

SMILES:

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

InChI:

InChI=1/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.356 kcal/mol

Physical Properties
Molecular Weight: 280.256 g/mol	logS: -2.15421	SlogP: -0.1392	Reactive groups: 1

Topological Properties
Globularity: 0.0882753	Sterimol/B1: 2.08046	Sterimol/B2: 3.57354	Sterimol/B3: 3.67328
Sterimol/B4: 8.21749	Sterimol/L: 14.0422

Surface and Volume Properties
Accessible surface: 509.552	Positive charged surface: 297.362	Negative charged surface: 212.19	Volume: 252.25
Hydrophobic surface: 338.151	Hydrophilic surface: 171.401

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:

MMs00483176
BACHEM-ZINC02504640