MMsINC Database Search


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MMsINC code: MMs03377551

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C(=O)CN)c1cc(ccc1)-c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C16H15NO4/c17-10-16(20)21-13-6-3-5-11(8-13)14-7-2-1-4-12(14)9-15(18)19/h1-8H,9-10,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1519 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -4.1401	SlogP: 0.51007	Reactive groups: 0

Topological Properties
Globularity: 0.0988563	Sterimol/B1: 2.69141	Sterimol/B2: 4.56584	Sterimol/B3: 4.98877
Sterimol/B4: 5.49909	Sterimol/L: 15.4839

Surface and Volume Properties
Accessible surface: 520.236	Positive charged surface: 294.799	Negative charged surface: 224.624	Volume: 270.125
Hydrophobic surface: 341.356	Hydrophilic surface: 178.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03377550
PUBCHEM-ZINC05764129