MMsINC Database Search


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MMsINC code: MMs00630156

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

O1c2c(ccc(OCC(OC)=O)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C17H18O7/c1-9-11-5-6-13(23-8-15(19)22-4)10(2)16(11)24-17(20)12(9)7-14(18)21-3/h5-6H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6353 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -4.0201	SlogP: 1.80242	Reactive groups: 1

Topological Properties
Globularity: 0.043088	Sterimol/B1: 2.12577	Sterimol/B2: 2.43115	Sterimol/B3: 4.55993
Sterimol/B4: 6.90279	Sterimol/L: 19.7987

Surface and Volume Properties
Accessible surface: 584.802	Positive charged surface: 414.934	Negative charged surface: 169.868	Volume: 305.375
Hydrophobic surface: 455.378	Hydrophilic surface: 129.424

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.