MMsINC Database Search


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MMsINC code: MMs02215097

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C11H15NO2/c1-2-14-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.25609 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.99651	SlogP: 1.97517	Reactive groups: 0

Topological Properties
Globularity: 0.0473223	Sterimol/B1: 3.04817	Sterimol/B2: 3.35042	Sterimol/B3: 3.61755
Sterimol/B4: 3.62052	Sterimol/L: 15.8553

Surface and Volume Properties
Accessible surface: 441.519	Positive charged surface: 295.137	Negative charged surface: 146.381	Volume: 202.625
Hydrophobic surface: 351.7	Hydrophilic surface: 89.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.