MMsINC Database Search


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MMsINC code: MMs00005036

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1cc(ccc1)\C=C(/C#N)\C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/p-1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4504 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.14556	SlogP: 0.049084	Reactive groups: 0

Topological Properties
Globularity: 0.0826215	Sterimol/B1: 2.5271	Sterimol/B2: 3.17336	Sterimol/B3: 3.46698
Sterimol/B4: 5.48351	Sterimol/L: 11.8651

Surface and Volume Properties
Accessible surface: 379.442	Positive charged surface: 168.483	Negative charged surface: 210.959	Volume: 171.875
Hydrophobic surface: 176.313	Hydrophilic surface: 203.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00005035
ACROSORGANICS-ZINC00155097