MMsINC Database Search


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MMsINC code: MMs02326326

Type: Neutral
Formula: C₁₃H₁₆Cl₂O

SMILES:

Clc1cc(Cl)cc(C2CCCCC2)c1OC

InChI:

InChI=1/C13H16Cl2O/c1-16-13-11(7-10(14)8-12(13)15)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5414 kcal/mol

Physical Properties
Molecular Weight: 259.176 g/mol	logS: -5.53837	SlogP: 5.0497	Reactive groups: 0

Topological Properties
Globularity: 0.167459	Sterimol/B1: 2.44922	Sterimol/B2: 3.46604	Sterimol/B3: 3.76092
Sterimol/B4: 8.54209	Sterimol/L: 12.5324

Surface and Volume Properties
Accessible surface: 448.717	Positive charged surface: 255.473	Negative charged surface: 193.244	Volume: 240.25
Hydrophobic surface: 440.847	Hydrophilic surface: 7.87

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.