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MMsINC code: MMs00644975

Type: Neutral
Formula: C₁₄H₁₃ClO₃

SMILES:

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

InChI:

InChI=1/C14H13ClO3/c1-3-10-6-14(16)18-13-7-11(4-5-12(10)13)17-8-9(2)15/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3238 kcal/mol

Physical Properties
Molecular Weight: 264.708 g/mol	logS: -4.99406	SlogP: 3.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0439777	Sterimol/B1: 2.46084	Sterimol/B2: 3.18112	Sterimol/B3: 3.78611
Sterimol/B4: 7.15471	Sterimol/L: 14.4584

Surface and Volume Properties
Accessible surface: 483.682	Positive charged surface: 243.18	Negative charged surface: 240.502	Volume: 242.125
Hydrophobic surface: 347.022	Hydrophilic surface: 136.66

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.