MMsINC Database Search


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MMsINC code: MMs01564657

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

Oc1c(cccc1C)C(OC(C#N)C)=O

InChI:

InChI=1/C11H11NO3/c1-7-4-3-5-9(10(7)13)11(14)15-8(2)6-12/h3-5,8,13H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.031 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.26971	SlogP: 1.7695	Reactive groups: 0

Topological Properties
Globularity: 0.0532359	Sterimol/B1: 2.81665	Sterimol/B2: 3.2059	Sterimol/B3: 3.29554
Sterimol/B4: 5.61065	Sterimol/L: 13.2597

Surface and Volume Properties
Accessible surface: 424.228	Positive charged surface: 248.737	Negative charged surface: 175.491	Volume: 196.875
Hydrophobic surface: 265.754	Hydrophilic surface: 158.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.