MMsINC Database Search


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MMsINC code: MMs01287697

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(CC)c1cc(ccc1O)C#N

InChI:

InChI=1/C9H9NO2/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8566 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.75145	SlogP: 1.66258	Reactive groups: 0

Topological Properties
Globularity: 0.0288547	Sterimol/B1: 2.4053	Sterimol/B2: 2.42522	Sterimol/B3: 4.67188
Sterimol/B4: 5.26726	Sterimol/L: 11.069

Surface and Volume Properties
Accessible surface: 368.403	Positive charged surface: 227.424	Negative charged surface: 140.979	Volume: 161.75
Hydrophobic surface: 212.069	Hydrophilic surface: 156.334

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.