MMsINC Database Search


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MMsINC code: MMs02222884

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1cc(OC)ccc1CC#N

InChI:

InChI=1/C10H11NO2/c1-12-9-4-3-8(5-6-11)10(7-9)13-2/h3-4,7H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0704 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.89804	SlogP: 1.76985	Reactive groups: 0

Topological Properties
Globularity: 0.0710802	Sterimol/B1: 2.63654	Sterimol/B2: 3.73874	Sterimol/B3: 4.33814
Sterimol/B4: 4.42439	Sterimol/L: 11.4439

Surface and Volume Properties
Accessible surface: 395.428	Positive charged surface: 290.213	Negative charged surface: 105.215	Volume: 179.625
Hydrophobic surface: 306.725	Hydrophilic surface: 88.703

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.