MMsINC Database Search


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MMsINC code: MMs01315749

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₅

SMILES:

ClCCNC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C13H15ClN2O5/c1-20-11(17)8-5-9(12(18)21-2)7-10(6-8)16-13(19)15-4-3-14/h5-7H,3-4H2,1-2H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8995 kcal/mol

Physical Properties
Molecular Weight: 314.725 g/mol	logS: -2.95693	SlogP: 1.6201	Reactive groups: 1

Topological Properties
Globularity: 0.0195013	Sterimol/B1: 1.969	Sterimol/B2: 2.56676	Sterimol/B3: 2.98116
Sterimol/B4: 9.51536	Sterimol/L: 17.5892

Surface and Volume Properties
Accessible surface: 572.302	Positive charged surface: 382.613	Negative charged surface: 189.689	Volume: 273.625
Hydrophobic surface: 352.21	Hydrophilic surface: 220.092

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.