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MMsINC code: MMs00849151

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4688 kcal/mol

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

Topological Properties
Globularity: 0.0923124	Sterimol/B1: 2.37277	Sterimol/B2: 2.5011	Sterimol/B3: 5.02717
Sterimol/B4: 5.40073	Sterimol/L: 14.6696

Surface and Volume Properties
Accessible surface: 487.558	Positive charged surface: 323.446	Negative charged surface: 164.112	Volume: 242.125
Hydrophobic surface: 410.86	Hydrophilic surface: 76.698

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

MMs00849152
CHEMDIV-ZINC00287105