MMsINC Database Search


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MMsINC code: MMs03003623

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

ClCCC(=O)Nc1ccc(cc1)CCO

InChI:

InChI=1/C11H14ClNO2/c12-7-5-11(15)13-10-3-1-9(2-4-10)6-8-14/h1-4,14H,5-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0621 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.06666	SlogP: 1.78877	Reactive groups: 1

Topological Properties
Globularity: 0.0374536	Sterimol/B1: 2.50999	Sterimol/B2: 2.73577	Sterimol/B3: 3.09565
Sterimol/B4: 5.14067	Sterimol/L: 16.518

Surface and Volume Properties
Accessible surface: 461.228	Positive charged surface: 278.005	Negative charged surface: 183.223	Volume: 213.75
Hydrophobic surface: 291.61	Hydrophilic surface: 169.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.