MMsINC Database Search


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MMsINC code: MMs02997007

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

Oc1ccccc1\C=N\C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-13-9-5-4-8-12(13)10-16-14(15(18)19)11-6-2-1-3-7-11/h1-10,14,17H,(H,18,19)/p-1/b16-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2256 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.148	SlogP: 1.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0573671	Sterimol/B1: 2.93909	Sterimol/B2: 3.11471	Sterimol/B3: 4.34441
Sterimol/B4: 6.31386	Sterimol/L: 14.4831

Surface and Volume Properties
Accessible surface: 475.601	Positive charged surface: 237.553	Negative charged surface: 238.048	Volume: 244.375
Hydrophobic surface: 366.957	Hydrophilic surface: 108.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02997006
PUBCHEM-ZINC03122888