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MMsINC code: MMs03637627

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1COc1cccnc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-20-15-6-4-12(5-7-16(18)19)9-13(15)11-21-14-3-2-8-17-10-14/h2-10H,11H2,1H3,(H,18,19)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5571 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.73107	SlogP: 1.6987	Reactive groups: 0

Topological Properties
Globularity: 0.0176082	Sterimol/B1: 2.2838	Sterimol/B2: 2.47188	Sterimol/B3: 2.74092
Sterimol/B4: 10.4532	Sterimol/L: 16.0926

Surface and Volume Properties
Accessible surface: 540.139	Positive charged surface: 339.062	Negative charged surface: 201.077	Volume: 273.375
Hydrophobic surface: 404.985	Hydrophilic surface: 135.154

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:

MMs03637626
PUBCHEM-ZINC06247969