MMsINC Database Search


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MMsINC code: MMs03420912

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cc1c(oc(c1)C(OCC)=O)c2C

InChI:

InChI=1/C18H16O7/c1-4-22-16(19)12-7-10-6-11-8-13(18(21)23-5-2)24-14(11)9(3)15(10)25-17(12)20/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2642 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -5.98363	SlogP: 2.78342	Reactive groups: 0

Topological Properties
Globularity: 0.00833252	Sterimol/B1: 2.43741	Sterimol/B2: 2.59508	Sterimol/B3: 3.62375
Sterimol/B4: 5.28155	Sterimol/L: 21.1695

Surface and Volume Properties
Accessible surface: 615.816	Positive charged surface: 395.104	Negative charged surface: 214.22	Volume: 311.125
Hydrophobic surface: 432.161	Hydrophilic surface: 183.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.