MMsINC Database Search


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MMsINC code: MMs01782890

Type: Neutral
Formula: C₁₈H₁₈O₇

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C18H18O7/c1-4-7-23-17(20)10-24-12-5-6-13-11(2)14(9-16(19)22-3)18(21)25-15(13)8-12/h4-6,8H,1,7,9-10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5223 kcal/mol

Physical Properties
Molecular Weight: 346.335 g/mol	logS: -4.35586	SlogP: 2.0502	Reactive groups: 1

Topological Properties
Globularity: 0.030719	Sterimol/B1: 2.07046	Sterimol/B2: 2.36452	Sterimol/B3: 4.61584
Sterimol/B4: 6.41071	Sterimol/L: 22.0049

Surface and Volume Properties
Accessible surface: 622.061	Positive charged surface: 391.642	Negative charged surface: 230.419	Volume: 318.25
Hydrophobic surface: 417.324	Hydrophilic surface: 204.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.