MMsINC Database Search


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MMsINC code: MMs00005303

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)C1NCCC1)Cc1ccccc1

InChI:

InChI=1/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9645 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.08593	SlogP: 1.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0667993	Sterimol/B1: 2.22251	Sterimol/B2: 3.43317	Sterimol/B3: 4.10704
Sterimol/B4: 4.24684	Sterimol/L: 14.3721

Surface and Volume Properties
Accessible surface: 453.335	Positive charged surface: 303.984	Negative charged surface: 149.352	Volume: 208
Hydrophobic surface: 383.932	Hydrophilic surface: 69.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.