MMsINC Database Search


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MMsINC code: MMs02101106

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OCC(NC(=O)C1CC1)c1ccccc1

InChI:

InChI=1/C12H15NO2/c14-8-11(9-4-2-1-3-5-9)13-12(15)10-6-7-10/h1-5,10-11,14H,6-8H2,(H,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8267 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.63733	SlogP: 1.3417	Reactive groups: 0

Topological Properties
Globularity: 0.146835	Sterimol/B1: 2.5572	Sterimol/B2: 3.47893	Sterimol/B3: 3.87383
Sterimol/B4: 5.64487	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 442.846	Positive charged surface: 282.134	Negative charged surface: 160.712	Volume: 209.875
Hydrophobic surface: 326.529	Hydrophilic surface: 116.317

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

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.