MMsINC Database Search


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MMsINC code: MMs00628266

Type: Neutral
Formula: C₁₅H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CCCCC1C

InChI:

InChI=1/C15H18ClNO/c1-12-4-2-3-11-17(12)15(18)10-7-13-5-8-14(16)9-6-13/h5-10,12H,2-4,11H2,1H3/b10-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6357 kcal/mol

Physical Properties
Molecular Weight: 263.768 g/mol	logS: -3.74649	SlogP: 3.7542	Reactive groups: 0

Topological Properties
Globularity: 0.0347038	Sterimol/B1: 1.969	Sterimol/B2: 2.76171	Sterimol/B3: 3.27923
Sterimol/B4: 6.76473	Sterimol/L: 15.7701

Surface and Volume Properties
Accessible surface: 498.373	Positive charged surface: 288.819	Negative charged surface: 209.554	Volume: 261.5
Hydrophobic surface: 461.949	Hydrophilic surface: 36.424

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.