MMsINC Database Search


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MMsINC code: MMs00533021

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

O(C)c1ccc(cc1O)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.202 kcal/mol

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

Topological Properties
Globularity: 0.0228152	Sterimol/B1: 2.32738	Sterimol/B2: 2.41709	Sterimol/B3: 3.52983
Sterimol/B4: 4.77247	Sterimol/L: 11.86

Surface and Volume Properties
Accessible surface: 340.97	Positive charged surface: 217.354	Negative charged surface: 123.616	Volume: 142.375
Hydrophobic surface: 203.465	Hydrophilic surface: 137.505

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.