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MMsINC code: MMs03020132

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)c1ccccc1)C(CN1CCCC1)C

InChI:

InChI=1/C14H19NO2/c1-12(11-15-9-5-6-10-15)17-14(16)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4139 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.54409	SlogP: 2.3277	Reactive groups: 0

Topological Properties
Globularity: 0.146266	Sterimol/B1: 2.06915	Sterimol/B2: 3.35402	Sterimol/B3: 3.98862
Sterimol/B4: 7.66764	Sterimol/L: 13.5349

Surface and Volume Properties
Accessible surface: 487.549	Positive charged surface: 335.672	Negative charged surface: 151.878	Volume: 246.25
Hydrophobic surface: 440.688	Hydrophilic surface: 46.861

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

MMs03020133
PUBCHEM-ZINC03604858