MMsINC Database Search


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MMsINC code: MMs03620382

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NCCOCCO

InChI:

InChI=1/C11H14ClNO3/c12-10-3-1-9(2-4-10)11(15)13-5-7-16-8-6-14/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)=46.0333 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.2054	SlogP: 1.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0663873	Sterimol/B1: 2.98605	Sterimol/B2: 3.68517	Sterimol/B3: 3.84571
Sterimol/B4: 5.27583	Sterimol/L: 14.3928

Surface and Volume Properties
Accessible surface: 483.156	Positive charged surface: 298.833	Negative charged surface: 184.322	Volume: 225.375
Hydrophobic surface: 388.248	Hydrophilic surface: 94.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.