MMsINC Database Search


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MMsINC code: MMs02864794

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)C(NCCCC)c1ccccc1)CC

InChI:

InChI=1/C14H21NO2/c1-3-5-11-15-13(14(16)17-4-2)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7883 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.90496	SlogP: 2.776	Reactive groups: 0

Topological Properties
Globularity: 0.0931989	Sterimol/B1: 3.57769	Sterimol/B2: 3.74379	Sterimol/B3: 3.77875
Sterimol/B4: 6.99738	Sterimol/L: 15.5078

Surface and Volume Properties
Accessible surface: 522.275	Positive charged surface: 366.71	Negative charged surface: 155.565	Volume: 253.75
Hydrophobic surface: 434.153	Hydrophilic surface: 88.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.