MMsINC Database Search


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MMsINC code: MMs00621248

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC(CC)CC

InChI:

InChI=1/C14H18ClNO/c1-3-12(4-2)16-14(17)10-9-11-7-5-6-8-13(11)15/h5-10,12H,3-4H2,1-2H3,(H,16,17)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6428 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.82908	SlogP: 3.658	Reactive groups: 0

Topological Properties
Globularity: 0.0652044	Sterimol/B1: 2.27703	Sterimol/B2: 2.75528	Sterimol/B3: 4.45283
Sterimol/B4: 6.94925	Sterimol/L: 14.7463

Surface and Volume Properties
Accessible surface: 495.837	Positive charged surface: 277.394	Negative charged surface: 218.443	Volume: 253.875
Hydrophobic surface: 427.035	Hydrophilic surface: 68.802

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.