MMsINC Database Search


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MMsINC code: MMs03496377

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(C(N(C=O)C)C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-9(12(2)8-13)11(14)10-6-4-3-5-7-10/h3-9,11,14H,1-2H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.835 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.44597	SlogP: 1.2922	Reactive groups: 0

Topological Properties
Globularity: 0.112722	Sterimol/B1: 2.32821	Sterimol/B2: 2.38896	Sterimol/B3: 4.56828
Sterimol/B4: 5.08863	Sterimol/L: 12.4365

Surface and Volume Properties
Accessible surface: 398.372	Positive charged surface: 255.411	Negative charged surface: 142.962	Volume: 200.5
Hydrophobic surface: 303.304	Hydrophilic surface: 95.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.