MMsINC Database Search


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MMsINC code: MMs03341349

Type: Neutral
Formula: C₁₃H₁₄ClNO₅

SMILES:

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

InChI:

InChI=1/C13H14ClNO5/c1-19-12(17)8-5-9(13(18)20-2)7-10(6-8)15-11(16)3-4-14/h5-7H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3737 kcal/mol

Physical Properties
Molecular Weight: 299.71 g/mol	logS: -2.99763	SlogP: 1.8272	Reactive groups: 1

Topological Properties
Globularity: 0.0248231	Sterimol/B1: 1.969	Sterimol/B2: 2.7586	Sterimol/B3: 3.0722
Sterimol/B4: 9.52024	Sterimol/L: 16.6941

Surface and Volume Properties
Accessible surface: 546.155	Positive charged surface: 359.454	Negative charged surface: 186.701	Volume: 262.625
Hydrophobic surface: 347.573	Hydrophilic surface: 198.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.