MMsINC Database Search


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MMsINC code: MMs01113232

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

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

InChI:

InChI=1/C12H15ClN2O3/c1-17-11-3-2-9(13)8-10(11)14-12(16)15-4-6-18-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1963 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.39835	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0444279	Sterimol/B1: 2.53606	Sterimol/B2: 3.07305	Sterimol/B3: 3.46934
Sterimol/B4: 8.62253	Sterimol/L: 13.2548

Surface and Volume Properties
Accessible surface: 483.661	Positive charged surface: 338.614	Negative charged surface: 145.047	Volume: 240
Hydrophobic surface: 434.438	Hydrophilic surface: 49.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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.