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MMsINC code: MMs00849153

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)C1NC(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-6-5-9-13(15-11)14(16)17-10-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4332 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.61491	SlogP: 2.5268	Reactive groups: 0

Topological Properties
Globularity: 0.0887551	Sterimol/B1: 2.15102	Sterimol/B2: 2.5261	Sterimol/B3: 5.1203
Sterimol/B4: 5.40164	Sterimol/L: 14.6603

Surface and Volume Properties
Accessible surface: 484.931	Positive charged surface: 320.602	Negative charged surface: 164.329	Volume: 240.75
Hydrophobic surface: 408.819	Hydrophilic surface: 76.112

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

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

MMs00849154
CHEMDIV-ZINC00287106