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MMsINC code: MMs02318636

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

Clc1ccc(cc1)\C=C\1/CCC\C(=C\C)\C/1=O

InChI:

InChI=1/C15H15ClO/c1-2-12-4-3-5-13(15(12)17)10-11-6-8-14(16)9-7-11/h2,6-10H,3-5H2,1H3/b12-2-,13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7817 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -4.20361	SlogP: 4.4227	Reactive groups: 1

Topological Properties
Globularity: 0.0607752	Sterimol/B1: 2.53492	Sterimol/B2: 3.10442	Sterimol/B3: 3.26673
Sterimol/B4: 7.29829	Sterimol/L: 12.9859

Surface and Volume Properties
Accessible surface: 448.573	Positive charged surface: 233.322	Negative charged surface: 215.251	Volume: 243.875
Hydrophobic surface: 412.41	Hydrophilic surface: 36.163

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.