MMsINC Database Search


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MMsINC code: MMs03080412

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1C(C2C(CC(=O)CC2)C\C=C/c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H20O5/c1-10-15-6-5-13(19)7-11(15)3-2-4-12-8-14(20)9-16(21)17(12)18(22)23-10/h2,4,8-11,15,20-21H,3,5-7H2,1H3/b4-2-/t10-,11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.705 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.79197	SlogP: 3.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0568113	Sterimol/B1: 2.17114	Sterimol/B2: 2.56694	Sterimol/B3: 3.90047
Sterimol/B4: 7.19654	Sterimol/L: 15.2182

Surface and Volume Properties
Accessible surface: 510.75	Positive charged surface: 324.092	Negative charged surface: 186.658	Volume: 292.375
Hydrophobic surface: 321.68	Hydrophilic surface: 189.07

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.