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MMsINC code: MMs03105521

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCC)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C14H21NO3/c1-3-9-18-12-7-5-11(6-8-12)13(15)10-14(16)17-4-2/h5-8,13H,3-4,9-10,15H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2738 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.24646	SlogP: 2.5239	Reactive groups: 1

Topological Properties
Globularity: 0.0514671	Sterimol/B1: 2.62468	Sterimol/B2: 3.48798	Sterimol/B3: 3.90297
Sterimol/B4: 5.37246	Sterimol/L: 18.9446

Surface and Volume Properties
Accessible surface: 544.34	Positive charged surface: 389.07	Negative charged surface: 155.27	Volume: 261.625
Hydrophobic surface: 410.377	Hydrophilic surface: 133.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03105522
PUBCHEM-ZINC04237670