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MMsINC code: MMs02328595

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1CCN(CC1)C(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C14H19NO3/c1-17-14(16)13(15-7-9-18-10-8-15)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.132 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.01745	SlogP: 1.10287	Reactive groups: 0

Topological Properties
Globularity: 0.177647	Sterimol/B1: 2.51923	Sterimol/B2: 3.30593	Sterimol/B3: 3.89788
Sterimol/B4: 7.74205	Sterimol/L: 12.9194

Surface and Volume Properties
Accessible surface: 470.923	Positive charged surface: 354.433	Negative charged surface: 116.49	Volume: 250
Hydrophobic surface: 436.448	Hydrophilic surface: 34.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02328596
NCID-ZINC01698264