MMsINC Database Search


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MMsINC code: MMs03383700

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(CCCC(C(O)=O)(C)C)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C15H20O5/c1-10-5-6-11(13(16)17)9-12(10)20-8-4-7-15(2,3)14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0464 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.24997	SlogP: 2.96302	Reactive groups: 0

Topological Properties
Globularity: 0.0424459	Sterimol/B1: 2.07685	Sterimol/B2: 3.62148	Sterimol/B3: 3.62734
Sterimol/B4: 8.157	Sterimol/L: 15.5553

Surface and Volume Properties
Accessible surface: 536.281	Positive charged surface: 340.463	Negative charged surface: 195.819	Volume: 271.375
Hydrophobic surface: 322.954	Hydrophilic surface: 213.327

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03383701
PUBCHEM-ZINC05781901