MMsINC Database Search


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MMsINC code: MMs00630125

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6548 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -4.18684	SlogP: 1.8841	Reactive groups: 1

Topological Properties
Globularity: 0.0352115	Sterimol/B1: 3.31455	Sterimol/B2: 3.36397	Sterimol/B3: 3.6612
Sterimol/B4: 5.17767	Sterimol/L: 21.0831

Surface and Volume Properties
Accessible surface: 606.946	Positive charged surface: 407.285	Negative charged surface: 199.66	Volume: 303.375
Hydrophobic surface: 446.504	Hydrophilic surface: 160.442

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.