MMsINC Database Search


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MMsINC code: MMs01243695

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C11H14ClNO/c12-9-11(14)13-8-4-7-10-5-2-1-3-6-10/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)=31.7005 kcal/mol

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

Topological Properties
Globularity: 0.0760776	Sterimol/B1: 2.29096	Sterimol/B2: 3.61735	Sterimol/B3: 3.61999
Sterimol/B4: 4.00887	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 449.738	Positive charged surface: 256.809	Negative charged surface: 192.929	Volume: 208.125
Hydrophobic surface: 328.07	Hydrophilic surface: 121.668

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.