MMsINC Database Search


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MMsINC code: MMs02451627

Type: Neutral
Formula: C₁₅H₂₂O₅

SMILES:

O=C1C(CCC(O)=O)C(CC(C)=C1CCC(O)=O)(C)C

InChI:

InChI=1/C15H22O5/c1-9-8-15(2,3)11(5-7-13(18)19)14(20)10(9)4-6-12(16)17/h11H,4-8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4268 kcal/mol

Physical Properties
Molecular Weight: 282.336 g/mol	logS: -1.93981	SlogP: 2.6477	Reactive groups: 1

Topological Properties
Globularity: 0.208604	Sterimol/B1: 2.10475	Sterimol/B2: 4.07772	Sterimol/B3: 5.95847
Sterimol/B4: 6.52435	Sterimol/L: 13.4793

Surface and Volume Properties
Accessible surface: 507.384	Positive charged surface: 315.967	Negative charged surface: 191.416	Volume: 273.375
Hydrophobic surface: 254.344	Hydrophilic surface: 253.04

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02451628
NCID-ZINC05328570