MMsINC Database Search


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MMsINC code: MMs02547090

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

O(C)c1cc(C#N)c(O)cc1

InChI:

InChI=1/C8H7NO2/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1113 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -1.42424	SlogP: 1.27248	Reactive groups: 0

Topological Properties
Globularity: 0.021493	Sterimol/B1: 2.34621	Sterimol/B2: 2.40058	Sterimol/B3: 3.78247
Sterimol/B4: 4.30399	Sterimol/L: 11.2377

Surface and Volume Properties
Accessible surface: 334.914	Positive charged surface: 210.318	Negative charged surface: 124.596	Volume: 141.75
Hydrophobic surface: 206.159	Hydrophilic surface: 128.755

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.