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MMsINC code: MMs00280027

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2cc(OCCO)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C15H16O4/c16-7-8-18-10-5-6-12-11-3-1-2-4-13(11)15(17)19-14(12)9-10/h5-6,9,16H,1-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3541 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -3.89459	SlogP: 2.3043	Reactive groups: 0

Topological Properties
Globularity: 0.024892	Sterimol/B1: 2.80938	Sterimol/B2: 3.09507	Sterimol/B3: 3.09668
Sterimol/B4: 5.88458	Sterimol/L: 15.7369

Surface and Volume Properties
Accessible surface: 476.479	Positive charged surface: 332.883	Negative charged surface: 143.596	Volume: 244.125
Hydrophobic surface: 361.051	Hydrophilic surface: 115.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.