MMsINC Database Search


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MMsINC code: MMs02306395

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(CC=C)c1c(cc(cc1C)C(=O)N)C

InChI:

InChI=1/C12H15NO2/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h4,6-7H,1,5H2,2-3H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0681 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.50455	SlogP: 1.96714	Reactive groups: 0

Topological Properties
Globularity: 0.0451326	Sterimol/B1: 2.33104	Sterimol/B2: 2.40949	Sterimol/B3: 3.31232
Sterimol/B4: 7.10113	Sterimol/L: 14.2915

Surface and Volume Properties
Accessible surface: 437.298	Positive charged surface: 263.715	Negative charged surface: 173.583	Volume: 210.625
Hydrophobic surface: 270.835	Hydrophilic surface: 166.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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.