MMsINC Database Search


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MMsINC code: MMs00499306

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(CC(OCC)=O)c1ccc(cc1)C#N

InChI:

InChI=1/C11H11NO3/c1-2-14-11(13)8-15-10-5-3-9(7-12)4-6-10/h3-6H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0194 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.52157	SlogP: 1.50018	Reactive groups: 1

Topological Properties
Globularity: 0.0122336	Sterimol/B1: 2.37538	Sterimol/B2: 2.37648	Sterimol/B3: 3.14708
Sterimol/B4: 4.63863	Sterimol/L: 16.6636

Surface and Volume Properties
Accessible surface: 445.747	Positive charged surface: 266.787	Negative charged surface: 178.96	Volume: 199.375
Hydrophobic surface: 292.111	Hydrophilic surface: 153.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.