MMsINC Database Search


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MMsINC code: MMs03302947

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C11H14ClNO/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2573 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.65213	SlogP: 2.50652	Reactive groups: 1

Topological Properties
Globularity: 0.0723458	Sterimol/B1: 3.0246	Sterimol/B2: 3.61504	Sterimol/B3: 3.62297
Sterimol/B4: 4.06113	Sterimol/L: 15.4533

Surface and Volume Properties
Accessible surface: 454.615	Positive charged surface: 258.664	Negative charged surface: 195.951	Volume: 209.625
Hydrophobic surface: 328.772	Hydrophilic surface: 125.843

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.