MMsINC Database Search


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MMsINC code: MMs03030517

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)C1CCCN(C1)C)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1906 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -1.97336	SlogP: 2.338	Reactive groups: 0

Topological Properties
Globularity: 0.0693985	Sterimol/B1: 2.03347	Sterimol/B2: 3.23657	Sterimol/B3: 3.67515
Sterimol/B4: 6.74129	Sterimol/L: 14.4381

Surface and Volume Properties
Accessible surface: 483.653	Positive charged surface: 357.473	Negative charged surface: 126.18	Volume: 243.125
Hydrophobic surface: 444.287	Hydrophilic surface: 39.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03030518
PUBCHEM-ZINC03638700