MMsINC Database Search


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MMsINC code: MMs01368979

Type: Neutral
Formula: C₁₁H₁₃ClO

SMILES:

ClC(C(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C11H13ClO/c1-3-9-4-6-10(7-5-9)11(13)8(2)12/h4-8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8728 kcal/mol

Physical Properties
Molecular Weight: 196.677 g/mol	logS: -3.77142	SlogP: 3.47887	Reactive groups: 0

Topological Properties
Globularity: 0.0711197	Sterimol/B1: 2.94774	Sterimol/B2: 3.20267	Sterimol/B3: 3.48861
Sterimol/B4: 4.47271	Sterimol/L: 13.2264

Surface and Volume Properties
Accessible surface: 408.338	Positive charged surface: 212.936	Negative charged surface: 195.401	Volume: 197.125
Hydrophobic surface: 269.572	Hydrophilic surface: 138.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.