MMsINC Database Search


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MMsINC code: MMs02568931

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

ClC1=COc2c(ccc(OC(=O)C3CCCCC3)c2)C1=O

InChI:

InChI=1/C16H15ClO4/c17-13-9-20-14-8-11(6-7-12(14)15(13)18)21-16(19)10-4-2-1-3-5-10/h6-10H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0002 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -5.5133	SlogP: 3.9365	Reactive groups: 1

Topological Properties
Globularity: 0.0397668	Sterimol/B1: 2.32991	Sterimol/B2: 2.69872	Sterimol/B3: 4.05328
Sterimol/B4: 5.35034	Sterimol/L: 17.5283

Surface and Volume Properties
Accessible surface: 518.67	Positive charged surface: 288.165	Negative charged surface: 230.505	Volume: 269
Hydrophobic surface: 456.358	Hydrophilic surface: 62.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.