MMsINC Database Search


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MMsINC code: MMs00110416

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C)c1cc(ccc1O)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C12H11NO4/c1-16-11-6-8(3-4-10(11)14)5-9(7-13)12(15)17-2/h3-6,14H,1-2H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5925 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.34782	SlogP: 1.48078	Reactive groups: 0

Topological Properties
Globularity: 0.0285844	Sterimol/B1: 1.96968	Sterimol/B2: 2.86723	Sterimol/B3: 3.18866
Sterimol/B4: 6.90527	Sterimol/L: 14.1874

Surface and Volume Properties
Accessible surface: 456.971	Positive charged surface: 310.858	Negative charged surface: 146.112	Volume: 217
Hydrophobic surface: 298.302	Hydrophilic surface: 158.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.