MMsINC Database Search


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MMsINC code: MMs01553114

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂O₃

SMILES:

Clc1c(OCC(=O)NC(=O)NCC)cccc1Cl

InChI:

InChI=1/C11H12Cl2N2O3/c1-2-14-11(17)15-9(16)6-18-8-5-3-4-7(12)10(8)13/h3-5H,2,6H2,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3539 kcal/mol

Physical Properties
Molecular Weight: 291.134 g/mol	logS: -3.63215	SlogP: 2.2179	Reactive groups: 0

Topological Properties
Globularity: 0.00816214	Sterimol/B1: 2.37551	Sterimol/B2: 2.37664	Sterimol/B3: 3.52717
Sterimol/B4: 5.51535	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 512.891	Positive charged surface: 272.161	Negative charged surface: 240.73	Volume: 243.125
Hydrophobic surface: 381.079	Hydrophilic surface: 131.812

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.