MMsINC Database Search


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MMsINC code: MMs02215443

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(C#N)c1ccccc1)C(=O)C

InChI:

InChI=1/C10H9NO2/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5828 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.15134	SlogP: 1.90988	Reactive groups: 0

Topological Properties
Globularity: 0.124912	Sterimol/B1: 2.33146	Sterimol/B2: 3.06075	Sterimol/B3: 4.63368
Sterimol/B4: 5.21462	Sterimol/L: 11.7971

Surface and Volume Properties
Accessible surface: 389.194	Positive charged surface: 201.786	Negative charged surface: 187.408	Volume: 173.75
Hydrophobic surface: 280.924	Hydrophilic surface: 108.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.