MMsINC Database Search


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MMsINC code: MMs02894693

Type: Neutral
Formula: C₇H₁₀Cl₃NO₄

SMILES:

ClC(Cl)(Cl)COC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C7H10Cl3NO4/c8-7(9,10)3-15-5(12)2-1-4(11)6(13)14/h4H,1-3,11H2,(H,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1137 kcal/mol

Physical Properties
Molecular Weight: 278.519 g/mol	logS: -2.17736	SlogP: 1.5118	Reactive groups: 1

Topological Properties
Globularity: 0.0596699	Sterimol/B1: 2.72865	Sterimol/B2: 3.00843	Sterimol/B3: 4.18556
Sterimol/B4: 4.30801	Sterimol/L: 14.5169

Surface and Volume Properties
Accessible surface: 461.827	Positive charged surface: 196.703	Negative charged surface: 265.125	Volume: 210.125
Hydrophobic surface: 107.287	Hydrophilic surface: 354.54

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.