MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03538548

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

Oc1cc(ccc1)/C(=C\C(O)=O)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2672 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.88511	SlogP: 1.38378	Reactive groups: 0

Topological Properties
Globularity: 0.0993178	Sterimol/B1: 2.4809	Sterimol/B2: 3.33903	Sterimol/B3: 3.78214
Sterimol/B4: 5.36092	Sterimol/L: 12.1194

Surface and Volume Properties
Accessible surface: 386.374	Positive charged surface: 201.387	Negative charged surface: 184.988	Volume: 171.125
Hydrophobic surface: 177.864	Hydrophilic surface: 208.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03538549
PUBCHEM-ZINC06092453