MMsINC Database Search


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MMsINC code: MMs02751760

Type: Ionized
Formula: C₁₉H₁₆NO₆-

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C19H17NO6/c21-16(13-4-2-1-3-5-13)12-26-19(25)14-6-8-15(9-7-14)20-17(22)10-11-18(23)24/h1-9H,10-12H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.527 kcal/mol

Physical Properties
Molecular Weight: 354.338 g/mol	logS: -4.08808	SlogP: 1.1949	Reactive groups: 0

Topological Properties
Globularity: 0.00335658	Sterimol/B1: 2.38954	Sterimol/B2: 2.39381	Sterimol/B3: 3.79649
Sterimol/B4: 4.65798	Sterimol/L: 23.2157

Surface and Volume Properties
Accessible surface: 634.39	Positive charged surface: 334.696	Negative charged surface: 299.695	Volume: 326.875
Hydrophobic surface: 416.81	Hydrophilic surface: 217.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02751759
PUBCHEM-ZINC00993361