MMsINC Database Search


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MMsINC code: MMs01987079

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O1c2c(C(C)=C(CC(O)=O)C1=O)c(OCCCC)cc(c2)C

InChI:

InChI=1/C17H20O5/c1-4-5-6-21-13-7-10(2)8-14-16(13)11(3)12(9-15(18)19)17(20)22-14/h7-8H,4-6,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5119 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.55725	SlogP: 3.34112	Reactive groups: 0

Topological Properties
Globularity: 0.0471132	Sterimol/B1: 2.78663	Sterimol/B2: 2.96955	Sterimol/B3: 3.45325
Sterimol/B4: 9.23448	Sterimol/L: 14.811

Surface and Volume Properties
Accessible surface: 558.056	Positive charged surface: 367.488	Negative charged surface: 190.568	Volume: 289.375
Hydrophobic surface: 392.708	Hydrophilic surface: 165.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01987080
IFLAB-ZINC01805695