MMsINC Database Search


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MMsINC code: MMs03463398

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

Clc1ccc(NC(OC(C)C)=O)cc1C(OC(C)C)=O

InChI:

InChI=1/C14H18ClNO4/c1-8(2)19-13(17)11-7-10(5-6-12(11)15)16-14(18)20-9(3)4/h5-9H,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.732 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -4.08865	SlogP: 3.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0723119	Sterimol/B1: 2.18417	Sterimol/B2: 2.70986	Sterimol/B3: 4.22826
Sterimol/B4: 9.4103	Sterimol/L: 13.9129

Surface and Volume Properties
Accessible surface: 566.262	Positive charged surface: 347.819	Negative charged surface: 218.443	Volume: 278.375
Hydrophobic surface: 407.808	Hydrophilic surface: 158.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.