MMsINC Database Search


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MMsINC code: MMs02120819

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1C\C(=C/N(C)C)\C(=O)c2c1cccc2

InChI:

InChI=1/C12H13NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-7H,8H2,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.87 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.06906	SlogP: 1.7072	Reactive groups: 1

Topological Properties
Globularity: 0.0403104	Sterimol/B1: 2.19278	Sterimol/B2: 2.69507	Sterimol/B3: 3.3895
Sterimol/B4: 5.3672	Sterimol/L: 13.2061

Surface and Volume Properties
Accessible surface: 401.249	Positive charged surface: 278.131	Negative charged surface: 123.118	Volume: 200
Hydrophobic surface: 345.655	Hydrophilic surface: 55.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.