MMsINC Database Search


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MMsINC code: MMs02805734

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

Clc1cc(C(OCC)=O)c(NC(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C14H18ClNO4/c1-5-19-12(17)10-8-9(15)6-7-11(10)16-13(18)20-14(2,3)4/h6-8H,5H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4674 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -4.08865	SlogP: 3.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0501568	Sterimol/B1: 2.51307	Sterimol/B2: 3.2436	Sterimol/B3: 3.33804
Sterimol/B4: 8.76067	Sterimol/L: 14.8499

Surface and Volume Properties
Accessible surface: 547.87	Positive charged surface: 326.97	Negative charged surface: 220.9	Volume: 277
Hydrophobic surface: 409.095	Hydrophilic surface: 138.775

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.