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MMsINC code: MMs00121774

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Cl\C(=C\COc1cc(nc2c1cccc2C)C)\C

InChI:

InChI=1/C15H16ClNO/c1-10-5-4-6-13-14(18-8-7-11(2)16)9-12(3)17-15(10)13/h4-7,9H,8H2,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6723 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.84167	SlogP: 4.48194	Reactive groups: 0

Topological Properties
Globularity: 0.0398714	Sterimol/B1: 3.11263	Sterimol/B2: 3.23165	Sterimol/B3: 5.20001
Sterimol/B4: 5.53698	Sterimol/L: 15.2767

Surface and Volume Properties
Accessible surface: 514.21	Positive charged surface: 289.4	Negative charged surface: 219.255	Volume: 258
Hydrophobic surface: 483.055	Hydrophilic surface: 31.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.