MMsINC Database Search


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MMsINC code: MMs00747150

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(CCCCOc1ccc(cc1OC)CC=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/h3-5,9-12,15-16H,1,6-8,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1512 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.21162	SlogP: 4.47417	Reactive groups: 1

Topological Properties
Globularity: 0.0148037	Sterimol/B1: 2.51593	Sterimol/B2: 2.6985	Sterimol/B3: 3.49556
Sterimol/B4: 8.67388	Sterimol/L: 20.6999

Surface and Volume Properties
Accessible surface: 680.792	Positive charged surface: 475.541	Negative charged surface: 205.251	Volume: 349.75
Hydrophobic surface: 556.557	Hydrophilic surface: 124.235

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.