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MMsINC code: MMs00629201

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H16ClNO/c18-16-8-4-7-15(13-16)9-10-17(20)19-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8109 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.60049	SlogP: 3.71207	Reactive groups: 0

Topological Properties
Globularity: 0.0323946	Sterimol/B1: 3.48163	Sterimol/B2: 3.61715	Sterimol/B3: 3.61863
Sterimol/B4: 5.5491	Sterimol/L: 18.8028

Surface and Volume Properties
Accessible surface: 565.323	Positive charged surface: 280.756	Negative charged surface: 284.567	Volume: 284
Hydrophobic surface: 511.992	Hydrophilic surface: 53.331

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.