MMsINC Database Search


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MMsINC code: MMs01482799

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(=O)NC1CCCC1

InChI:

InChI=1/C14H16Cl2N2O3/c15-9-5-6-12(11(16)7-9)21-8-13(19)18-14(20)17-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6112 kcal/mol

Physical Properties
Molecular Weight: 331.199 g/mol	logS: -4.26086	SlogP: 3.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0283883	Sterimol/B1: 2.54816	Sterimol/B2: 3.32319	Sterimol/B3: 3.69489
Sterimol/B4: 6.48037	Sterimol/L: 19.1269

Surface and Volume Properties
Accessible surface: 569.062	Positive charged surface: 305.718	Negative charged surface: 263.345	Volume: 284.25
Hydrophobic surface: 470.312	Hydrophilic surface: 98.75

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.