MMsINC Database Search


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MMsINC code: MMs00135006

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

Clc1cc(C(=O)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C12H14ClNO3/c1-16-11-3-2-9(13)8-10(11)12(15)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9366 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -2.50117	SlogP: 1.821	Reactive groups: 0

Topological Properties
Globularity: 0.137593	Sterimol/B1: 2.55623	Sterimol/B2: 3.24748	Sterimol/B3: 4.05942
Sterimol/B4: 8.59467	Sterimol/L: 11.5929

Surface and Volume Properties
Accessible surface: 455.193	Positive charged surface: 307.972	Negative charged surface: 147.221	Volume: 227.5
Hydrophobic surface: 407.097	Hydrophilic surface: 48.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.