MMsINC Database Search


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MMsINC code: MMs03321267

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCCNC(=O)Cc1ccccc1

InChI:

InChI=1/C11H14ClNO/c12-7-4-8-13-11(14)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5442 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.55953	SlogP: 1.97417	Reactive groups: 1

Topological Properties
Globularity: 0.0697712	Sterimol/B1: 2.13229	Sterimol/B2: 3.61739	Sterimol/B3: 3.61933
Sterimol/B4: 4.07239	Sterimol/L: 15.8145

Surface and Volume Properties
Accessible surface: 452.099	Positive charged surface: 266.92	Negative charged surface: 185.179	Volume: 209.875
Hydrophobic surface: 334.39	Hydrophilic surface: 117.709

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.