MMsINC Database Search


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MMsINC code: MMs00745873

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CCCOc1ccc(cc1OC)CC=C)c1ccccc1C=O

InChI:

InChI=1/C20H22O4/c1-3-7-16-10-11-19(20(14-16)22-2)24-13-6-12-23-18-9-5-4-8-17(18)15-21/h3-5,8-11,14-15H,1,6-7,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9886 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.00985	SlogP: 4.08407	Reactive groups: 1

Topological Properties
Globularity: 0.016847	Sterimol/B1: 2.53053	Sterimol/B2: 2.73787	Sterimol/B3: 3.43941
Sterimol/B4: 8.41835	Sterimol/L: 19.0454

Surface and Volume Properties
Accessible surface: 646.305	Positive charged surface: 440.638	Negative charged surface: 205.667	Volume: 333.625
Hydrophobic surface: 520.478	Hydrophilic surface: 125.827

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.