MMsINC Database Search


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MMsINC code: MMs02484121

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O1C2\C=C(/CC\C=C(\CC(O)C2C(=C)C1=O)/C=O)\CO

InChI:

InChI=1/C15H18O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,12-14,17-18H,1-2,4-5,8H2/b10-3+,11-6-/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.544 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -1.17619	SlogP: 0.673	Reactive groups: 1

Topological Properties
Globularity: 0.168493	Sterimol/B1: 2.94473	Sterimol/B2: 4.28874	Sterimol/B3: 4.86902
Sterimol/B4: 6.20825	Sterimol/L: 12.1941

Surface and Volume Properties
Accessible surface: 455.057	Positive charged surface: 280.054	Negative charged surface: 175.003	Volume: 256.75
Hydrophobic surface: 203.317	Hydrophilic surface: 251.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.