MMsINC Database Search


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MMsINC code: MMs00010018

Type: Neutral
Formula: C₁₂H₁₅ClO

SMILES:

ClCCCC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C12H15ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h5-8H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6396 kcal/mol

Physical Properties
Molecular Weight: 210.704 g/mol	logS: -3.5279	SlogP: 3.45067	Reactive groups: 1

Topological Properties
Globularity: 0.0375226	Sterimol/B1: 2.09223	Sterimol/B2: 2.98944	Sterimol/B3: 3.47739
Sterimol/B4: 4.65626	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 447.613	Positive charged surface: 258.341	Negative charged surface: 189.273	Volume: 214
Hydrophobic surface: 319.8	Hydrophilic surface: 127.813

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.