MMsINC Database Search


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MMsINC code: MMs00712460

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8581 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.25472	SlogP: 0.48317	Reactive groups: 0

Topological Properties
Globularity: 0.18794	Sterimol/B1: 3.50355	Sterimol/B2: 4.13502	Sterimol/B3: 4.78836
Sterimol/B4: 7.0665	Sterimol/L: 12.4646

Surface and Volume Properties
Accessible surface: 504.774	Positive charged surface: 263.916	Negative charged surface: 240.859	Volume: 267.5
Hydrophobic surface: 347.399	Hydrophilic surface: 157.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00712459
CHEMBRIDGE-ZINC02574744