MMsINC Database Search


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MMsINC code: MMs02350800

Type: Ionized
Formula: C₁₁H₁₇Cl₃NO₅-

SMILES:

ClC(Cl)(Cl)C([O-])CN(CC(OCC)=O)CC(OCC)=O

InChI:

InChI=1/C11H17Cl3NO5/c1-3-19-9(17)6-15(7-10(18)20-4-2)5-8(16)11(12,13)14/h8H,3-7H2,1-2H3/q-1/t8-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5495 kcal/mol

Physical Properties
Molecular Weight: 349.618 g/mol	logS: -3.23593	SlogP: 2.0038	Reactive groups: 1

Topological Properties
Globularity: 0.0685861	Sterimol/B1: 2.55369	Sterimol/B2: 3.94067	Sterimol/B3: 4.23502
Sterimol/B4: 6.2607	Sterimol/L: 16.3659

Surface and Volume Properties
Accessible surface: 552.02	Positive charged surface: 284.931	Negative charged surface: 267.089	Volume: 291.75
Hydrophobic surface: 274.216	Hydrophilic surface: 277.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02350799
NCID-ZINC01727186