MMsINC Database Search


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MMsINC code: MMs01417167

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CC(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C17H21Cl2NO3/c1-11(17(22)20-13-5-3-2-4-6-13)23-16(21)10-12-7-8-14(18)15(19)9-12/h7-9,11,13H,2-6,10H2,1H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.869 kcal/mol

Physical Properties
Molecular Weight: 358.265 g/mol	logS: -5.26758	SlogP: 3.91647	Reactive groups: 1

Topological Properties
Globularity: 0.0471259	Sterimol/B1: 2.2171	Sterimol/B2: 2.35314	Sterimol/B3: 4.61528
Sterimol/B4: 7.35027	Sterimol/L: 19.6819

Surface and Volume Properties
Accessible surface: 617.888	Positive charged surface: 353.65	Negative charged surface: 264.237	Volume: 324.625
Hydrophobic surface: 531.934	Hydrophilic surface: 85.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.