MMsINC Database Search


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MMsINC code: MMs03354893

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

ClCCC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C13H18ClNO/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4115 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -4.25375	SlogP: 3.59657	Reactive groups: 1

Topological Properties
Globularity: 0.041848	Sterimol/B1: 2.11583	Sterimol/B2: 2.9735	Sterimol/B3: 4.23116
Sterimol/B4: 4.63062	Sterimol/L: 18.1113

Surface and Volume Properties
Accessible surface: 506.717	Positive charged surface: 314.796	Negative charged surface: 191.92	Volume: 241.75
Hydrophobic surface: 367.042	Hydrophilic surface: 139.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.