MMsINC Database Search


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MMsINC code: MMs03925538

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1cc(\N=C\c2ccc(O)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-11-4-1-9(2-5-11)8-15-10-3-6-12(14(18)19)13(17)7-10/h1-8,16-17H,(H,18,19)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8534 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -2.81557	SlogP: 1.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0591217	Sterimol/B1: 2.23027	Sterimol/B2: 2.6161	Sterimol/B3: 4.20859
Sterimol/B4: 4.51906	Sterimol/L: 16.1376

Surface and Volume Properties
Accessible surface: 464.676	Positive charged surface: 237.397	Negative charged surface: 227.279	Volume: 231.25
Hydrophobic surface: 285.66	Hydrophilic surface: 179.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03925537
SIAL-ZINC04794452