MMsINC Database Search


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MMsINC code: MMs00045674

Type: Neutral
Formula: C₁₂H₁₄ClNO₅

SMILES:

ClCC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C12H14ClNO5/c1-17-9-4-7(12(16)19-3)8(5-10(9)18-2)14-11(15)6-13/h4-5H,6H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0771 kcal/mol

Physical Properties
Molecular Weight: 287.699 g/mol	logS: -2.83474	SlogP: 1.6677	Reactive groups: 1

Topological Properties
Globularity: 0.0392414	Sterimol/B1: 2.76642	Sterimol/B2: 2.86529	Sterimol/B3: 3.70286
Sterimol/B4: 8.10702	Sterimol/L: 12.9514

Surface and Volume Properties
Accessible surface: 511.546	Positive charged surface: 372.933	Negative charged surface: 138.613	Volume: 250.375
Hydrophobic surface: 361.214	Hydrophilic surface: 150.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.