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MMsINC code: MMs00745442

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(CCCCOc1ccc(cc1OC)\C=C\C)c1ccccc1C=O

InChI:

InChI=1/C21H24O4/c1-3-8-17-11-12-20(21(15-17)23-2)25-14-7-6-13-24-19-10-5-4-9-18(19)16-22/h3-5,8-12,15-16H,6-7,13-14H2,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7694 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.1671	SlogP: 4.7788	Reactive groups: 1

Topological Properties
Globularity: 0.00625663	Sterimol/B1: 2.37823	Sterimol/B2: 2.37835	Sterimol/B3: 2.85258
Sterimol/B4: 8.7429	Sterimol/L: 21.3475

Surface and Volume Properties
Accessible surface: 683.528	Positive charged surface: 467.395	Negative charged surface: 216.133	Volume: 347.875
Hydrophobic surface: 589.987	Hydrophilic surface: 93.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.