MMsINC Database Search


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MMsINC code: MMs01225656

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-15-11(14)9(7-12)5-8-3-2-4-10(13)6-8/h2-6,13H,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6062 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.29744	SlogP: 1.47218	Reactive groups: 0

Topological Properties
Globularity: 0.026191	Sterimol/B1: 2.55893	Sterimol/B2: 3.25934	Sterimol/B3: 3.86785
Sterimol/B4: 4.36626	Sterimol/L: 13.4845

Surface and Volume Properties
Accessible surface: 411.874	Positive charged surface: 248.645	Negative charged surface: 163.229	Volume: 192.625
Hydrophobic surface: 261.467	Hydrophilic surface: 150.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.