MMsINC Database Search


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MMsINC code: MMs02574880

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(OCC(OCC(C)C)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C19H22O5/c1-12(2)10-23-18(20)11-22-13-7-8-15-14-5-3-4-6-16(14)19(21)24-17(15)9-13/h7-9,12H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6825 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.23605	SlogP: 3.5112	Reactive groups: 1

Topological Properties
Globularity: 0.0159318	Sterimol/B1: 2.37747	Sterimol/B2: 2.82813	Sterimol/B3: 3.97397
Sterimol/B4: 6.27029	Sterimol/L: 20.0571

Surface and Volume Properties
Accessible surface: 602.867	Positive charged surface: 409.806	Negative charged surface: 193.061	Volume: 316.875
Hydrophobic surface: 457.249	Hydrophilic surface: 145.618

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.