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MMsINC code: MMs00787259

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

ClC(COc1cc2OC(=O)C=C(c2cc1)CCCC)=C

InChI:

InChI=1/C16H17ClO3/c1-3-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-10-11(2)17/h6-9H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1669 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -6.0245	SlogP: 4.4194	Reactive groups: 0

Topological Properties
Globularity: 0.0520082	Sterimol/B1: 2.26585	Sterimol/B2: 3.24465	Sterimol/B3: 4.01858
Sterimol/B4: 8.94184	Sterimol/L: 15.8072

Surface and Volume Properties
Accessible surface: 544.449	Positive charged surface: 296.937	Negative charged surface: 247.512	Volume: 278.875
Hydrophobic surface: 407.515	Hydrophilic surface: 136.934

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.