MMsINC Database Search


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MMsINC code: MMs02251162

Type: Neutral
Formula: C₁₂H₁₅ClO₂

SMILES:

ClCCC(OCCCc1ccccc1)=O

InChI:

InChI=1/C12H15ClO2/c13-9-8-12(14)15-10-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6411 kcal/mol

Physical Properties
Molecular Weight: 226.703 g/mol	logS: -2.67705	SlogP: 2.79127	Reactive groups: 1

Topological Properties
Globularity: 0.0549609	Sterimol/B1: 2.59709	Sterimol/B2: 3.6174	Sterimol/B3: 3.61923
Sterimol/B4: 3.98596	Sterimol/L: 16.9287

Surface and Volume Properties
Accessible surface: 480.857	Positive charged surface: 275.676	Negative charged surface: 205.181	Volume: 223.875
Hydrophobic surface: 367.869	Hydrophilic surface: 112.988

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.