MMsINC Database Search


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MMsINC code: MMs00745867

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O(CCOCCOc1ccc(cc1OC)CC=C)c1ccccc1C=O

InChI:

InChI=1/C21H24O5/c1-3-6-17-9-10-20(21(15-17)23-2)26-14-12-24-11-13-25-19-8-5-4-7-18(19)16-22/h3-5,7-10,15-16H,1,6,11-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.617 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -4.95072	SlogP: 3.71057	Reactive groups: 1

Topological Properties
Globularity: 0.125883	Sterimol/B1: 2.25233	Sterimol/B2: 2.3492	Sterimol/B3: 7.45004
Sterimol/B4: 8.15905	Sterimol/L: 19.4029

Surface and Volume Properties
Accessible surface: 701.479	Positive charged surface: 503.535	Negative charged surface: 197.945	Volume: 356.5
Hydrophobic surface: 574.685	Hydrophilic surface: 126.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.