MMsINC Database Search


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MMsINC code: MMs00135484

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C14H16Cl2N2O3/c15-10-1-2-12(11(16)7-10)21-8-13(19)18-5-3-9(4-6-18)14(17)20/h1-2,7,9H,3-6,8H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2144 kcal/mol

Physical Properties
Molecular Weight: 331.199 g/mol	logS: -3.55784	SlogP: 2.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0390657	Sterimol/B1: 2.54161	Sterimol/B2: 3.30304	Sterimol/B3: 3.52124
Sterimol/B4: 6.44863	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 544.082	Positive charged surface: 291.022	Negative charged surface: 253.06	Volume: 282
Hydrophobic surface: 410.078	Hydrophilic surface: 134.004

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.