MMsINC Database Search


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MMsINC code: MMs02065069

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(C)C)c1c2c(ccc1)C(=O)NCC2

InChI:

InChI=1/C12H15NO2/c1-8(2)15-11-5-3-4-10-9(11)6-7-13-12(10)14/h3-5,8H,6-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4658 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.41968	SlogP: 1.75967	Reactive groups: 0

Topological Properties
Globularity: 0.085392	Sterimol/B1: 2.13001	Sterimol/B2: 4.46185	Sterimol/B3: 4.53237
Sterimol/B4: 4.90472	Sterimol/L: 12.1184

Surface and Volume Properties
Accessible surface: 418.069	Positive charged surface: 291.629	Negative charged surface: 126.439	Volume: 205.5
Hydrophobic surface: 302.946	Hydrophilic surface: 115.123

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.