MMsINC Database Search


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MMsINC code: MMs02568960

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

ClC1=COc2c(ccc(OC3CCCCC3)c2)C1=O

InChI:

InChI=1/C15H15ClO3/c16-13-9-18-14-8-11(6-7-12(14)15(13)17)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)=62.1434 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -4.83414	SlogP: 4.1623	Reactive groups: 1

Topological Properties
Globularity: 0.0483241	Sterimol/B1: 2.97832	Sterimol/B2: 3.35925	Sterimol/B3: 3.64585
Sterimol/B4: 4.62203	Sterimol/L: 16.0795

Surface and Volume Properties
Accessible surface: 486.266	Positive charged surface: 267.623	Negative charged surface: 218.643	Volume: 253
Hydrophobic surface: 442.038	Hydrophilic surface: 44.228

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.