MMsINC Database Search


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MMsINC code: MMs03508629

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Clc1cc(ccc1)CCNC(=O)CCCCC

InChI:

InChI=1/C14H20ClNO/c1-2-3-4-8-14(17)16-10-9-12-6-5-7-13(15)11-12/h5-7,11H,2-4,8-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0727 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -4.08156	SlogP: 3.57897	Reactive groups: 0

Topological Properties
Globularity: 0.0382007	Sterimol/B1: 2.88334	Sterimol/B2: 3.42675	Sterimol/B3: 3.72471
Sterimol/B4: 4.73177	Sterimol/L: 18.3652

Surface and Volume Properties
Accessible surface: 537.368	Positive charged surface: 336.93	Negative charged surface: 200.438	Volume: 262.5
Hydrophobic surface: 465.087	Hydrophilic surface: 72.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.