MMsINC Database Search


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MMsINC code: MMs02251944

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C)c1cc(ccc1O)\C=N\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c1-20-14-8-10(6-7-13(14)17)9-16-12-5-3-2-4-11(12)15(18)19/h2-9,17H,1H3,(H,18,19)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2506 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.2279	SlogP: 1.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0887933	Sterimol/B1: 2.00547	Sterimol/B2: 2.92777	Sterimol/B3: 5.56169
Sterimol/B4: 6.81266	Sterimol/L: 14.6346

Surface and Volume Properties
Accessible surface: 493.876	Positive charged surface: 290.357	Negative charged surface: 203.519	Volume: 253
Hydrophobic surface: 362.978	Hydrophilic surface: 130.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02251943
NCID-ZINC01598374