MMsINC Database Search


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MMsINC code: MMs02269528

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCNC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C11H14ClNO/c1-8-3-4-10(7-9(8)2)11(14)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8079 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -3.24413	SlogP: 2.27204	Reactive groups: 1

Topological Properties
Globularity: 0.0199132	Sterimol/B1: 2.38018	Sterimol/B2: 2.51199	Sterimol/B3: 2.85392
Sterimol/B4: 5.26482	Sterimol/L: 14.6442

Surface and Volume Properties
Accessible surface: 440.43	Positive charged surface: 240.031	Negative charged surface: 200.399	Volume: 207.125
Hydrophobic surface: 324.242	Hydrophilic surface: 116.188

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.