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MMsINC code: MMs03160710

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(CC=C)CC=C

InChI:

InChI=1/C15H16ClNO/c1-3-11-17(12-4-2)15(18)10-7-13-5-8-14(16)9-6-13/h3-10H,1-2,11-12H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7069 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.65759	SlogP: 3.5538	Reactive groups: 0

Topological Properties
Globularity: 0.0570527	Sterimol/B1: 2.097	Sterimol/B2: 2.60761	Sterimol/B3: 3.48693
Sterimol/B4: 7.51469	Sterimol/L: 15.7043

Surface and Volume Properties
Accessible surface: 512.224	Positive charged surface: 248.574	Negative charged surface: 263.651	Volume: 266.875
Hydrophobic surface: 381.664	Hydrophilic surface: 130.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.