MMsINC Database Search


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MMsINC code: MMs03114930

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccc(OC)cc1\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-20-14-7-8-15(21-2)12(9-14)10-17-13-5-3-11(4-6-13)16(18)19/h3-10H,1-2H3,(H,18,19)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5116 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.64023	SlogP: 1.8179	Reactive groups: 0

Topological Properties
Globularity: 0.0544851	Sterimol/B1: 2.53563	Sterimol/B2: 3.63594	Sterimol/B3: 3.64043
Sterimol/B4: 8.35817	Sterimol/L: 16.2766

Surface and Volume Properties
Accessible surface: 541.18	Positive charged surface: 356.168	Negative charged surface: 185.013	Volume: 272.125
Hydrophobic surface: 425.513	Hydrophilic surface: 115.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03114929
PUBCHEM-ZINC04340101