MMsINC Database Search


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MMsINC code: MMs02223961

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(O)C(N)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c17-14(16(19)20)15(18)12-7-4-8-13(9-12)21-10-11-5-2-1-3-6-11/h1-9,14-15,18H,10,17H2,(H,19,20)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5109 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -2.92183	SlogP: 0.7381	Reactive groups: 0

Topological Properties
Globularity: 0.0672798	Sterimol/B1: 3.59006	Sterimol/B2: 3.6254	Sterimol/B3: 3.75505
Sterimol/B4: 6.92533	Sterimol/L: 15.4615

Surface and Volume Properties
Accessible surface: 532.112	Positive charged surface: 296.728	Negative charged surface: 235.384	Volume: 274.375
Hydrophobic surface: 371.674	Hydrophilic surface: 160.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02223960
NCID-ZINC01561859