MMsINC Database Search


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MMsINC code: MMs00809779

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(=O)[O-])\C=N/O

InChI:

InChI=1/C15H13NO4/c17-15(18)13-8-12(9-16-19)6-7-14(13)20-10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,18)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5422 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.25434	SlogP: 1.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0235032	Sterimol/B1: 2.53957	Sterimol/B2: 3.03593	Sterimol/B3: 3.82261
Sterimol/B4: 5.48045	Sterimol/L: 15.8421

Surface and Volume Properties
Accessible surface: 490.103	Positive charged surface: 261.299	Negative charged surface: 228.804	Volume: 252.375
Hydrophobic surface: 316.214	Hydrophilic surface: 173.889

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

search links for this molecule:

Parent related molecule:

MMs00809778
CHEMBRIDGE-ZINC04902133