MMsINC Database Search


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MMsINC code: MMs00274891

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCCCC)c1ccc(cc1)C(N)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7293 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.53736	SlogP: 2.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0336676	Sterimol/B1: 2.19507	Sterimol/B2: 3.35667	Sterimol/B3: 3.74332
Sterimol/B4: 5.66556	Sterimol/L: 18.7013

Surface and Volume Properties
Accessible surface: 527.74	Positive charged surface: 363.976	Negative charged surface: 163.764	Volume: 258.875
Hydrophobic surface: 363.328	Hydrophilic surface: 164.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.