MMsINC Database Search


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MMsINC code: MMs01352295

Type: Neutral
Formula: C₁₄H₁₉ClO

SMILES:

ClCC(=O)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C14H19ClO/c1-2-3-4-5-6-12-7-9-13(10-8-12)14(16)11-15/h7-10H,2-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4645 kcal/mol

Physical Properties
Molecular Weight: 238.758 g/mol	logS: -5.50509	SlogP: 4.23087	Reactive groups: 1

Topological Properties
Globularity: 0.0555549	Sterimol/B1: 2.41384	Sterimol/B2: 2.78288	Sterimol/B3: 4.56369
Sterimol/B4: 4.62028	Sterimol/L: 18.157

Surface and Volume Properties
Accessible surface: 510.704	Positive charged surface: 305.748	Negative charged surface: 204.956	Volume: 250.625
Hydrophobic surface: 381.736	Hydrophilic surface: 128.968

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.