MMsINC Database Search


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MMsINC code: MMs02809953

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccccc1C(=O)N1CCCCC1CC

InChI:

InChI=1/C14H18ClNO/c1-2-11-7-5-6-10-16(11)14(17)12-8-3-4-9-13(12)15/h3-4,8-9,11H,2,5-7,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2121 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.44244	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.108438	Sterimol/B1: 2.66751	Sterimol/B2: 2.8233	Sterimol/B3: 4.1975
Sterimol/B4: 6.69771	Sterimol/L: 12.8444

Surface and Volume Properties
Accessible surface: 453.968	Positive charged surface: 283.786	Negative charged surface: 170.182	Volume: 247.125
Hydrophobic surface: 419.65	Hydrophilic surface: 34.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.