MMsINC Database Search


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MMsINC code: MMs03756825

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

ClCCCNC(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C12H16ClNO/c1-10-3-5-11(6-4-10)9-12(15)14-8-2-7-13/h3-6H,2,7-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2675 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.03345	SlogP: 2.28259	Reactive groups: 1

Topological Properties
Globularity: 0.066766	Sterimol/B1: 2.18729	Sterimol/B2: 3.59336	Sterimol/B3: 3.67309
Sterimol/B4: 4.44219	Sterimol/L: 17.0115

Surface and Volume Properties
Accessible surface: 481.56	Positive charged surface: 293.815	Negative charged surface: 187.745	Volume: 224.5
Hydrophobic surface: 366.614	Hydrophilic surface: 114.946

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.