MMsINC Database Search


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MMsINC code: MMs03760154

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

O1Cc2c(c(OC=O)c(C\C=C\CCC(OC)=O)c(OC)c2C)C1=O

InChI:

InChI=1/C18H20O7/c1-11-13-9-24-18(21)15(13)17(25-10-19)12(16(11)23-3)7-5-4-6-8-14(20)22-2/h4-5,10H,6-9H2,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8882 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -3.68206	SlogP: 2.52749	Reactive groups: 1

Topological Properties
Globularity: 0.170935	Sterimol/B1: 2.22612	Sterimol/B2: 3.4338	Sterimol/B3: 5.39523
Sterimol/B4: 8.97045	Sterimol/L: 16.0571

Surface and Volume Properties
Accessible surface: 599.902	Positive charged surface: 420.957	Negative charged surface: 178.946	Volume: 322.625
Hydrophobic surface: 403.992	Hydrophilic surface: 195.91

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.