MMsINC Database Search


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MMsINC code: MMs03291919

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

Oc1ccccc1\C=C(\C#N)/C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2265 kcal/mol

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

Topological Properties
Globularity: 0.0236294	Sterimol/B1: 2.54634	Sterimol/B2: 3.01386	Sterimol/B3: 4.32365
Sterimol/B4: 4.4196	Sterimol/L: 13.5023

Surface and Volume Properties
Accessible surface: 412.295	Positive charged surface: 249.6	Negative charged surface: 162.695	Volume: 191.25
Hydrophobic surface: 265.607	Hydrophilic surface: 146.688

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.