MMsINC Database Search


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MMsINC code: MMs00710340

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OCC(OCCC)=O)cc(c2)C

InChI:

InChI=1/C19H22O5/c1-3-8-22-17(20)11-23-15-9-12(2)10-16-18(15)13-6-4-5-7-14(13)19(21)24-16/h9-10H,3-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0066 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.5082	SlogP: 3.57362	Reactive groups: 1

Topological Properties
Globularity: 0.0228101	Sterimol/B1: 2.93164	Sterimol/B2: 2.9818	Sterimol/B3: 5.48189
Sterimol/B4: 7.55675	Sterimol/L: 17.3541

Surface and Volume Properties
Accessible surface: 596.636	Positive charged surface: 419.704	Negative charged surface: 176.932	Volume: 319
Hydrophobic surface: 482.226	Hydrophilic surface: 114.41

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.