MMsINC Database Search


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MMsINC code: MMs00625411

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

o1c(ccc1COc1ccccc1OC)C(OC1CCCCC1)=O

InChI:

InChI=1/C19H22O5/c1-21-16-9-5-6-10-17(16)22-13-15-11-12-18(23-15)19(20)24-14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9137 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.0109	SlogP: 4.6231	Reactive groups: 0

Topological Properties
Globularity: 0.0718454	Sterimol/B1: 2.22709	Sterimol/B2: 2.41824	Sterimol/B3: 6.13506
Sterimol/B4: 7.24457	Sterimol/L: 18.4524

Surface and Volume Properties
Accessible surface: 633.973	Positive charged surface: 436.22	Negative charged surface: 197.753	Volume: 321.875
Hydrophobic surface: 571.158	Hydrophilic surface: 62.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.