MMsINC Database Search


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MMsINC code: MMs01728095

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1cc(C)c(N=O)cc1C(C)C

InChI:

InChI=1/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4906 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.83125	SlogP: 3.22192	Reactive groups: 0

Topological Properties
Globularity: 0.131087	Sterimol/B1: 3.58821	Sterimol/B2: 3.64683	Sterimol/B3: 4.39811
Sterimol/B4: 5.0195	Sterimol/L: 10.8971

Surface and Volume Properties
Accessible surface: 381.205	Positive charged surface: 219.467	Negative charged surface: 161.738	Volume: 182
Hydrophobic surface: 290.577	Hydrophilic surface: 90.628

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.