MMsINC Database Search


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MMsINC code: MMs02172529

Type: Neutral
Formula: C₁₈H₁₂O₇

SMILES:

O(C(=O)C)c1cc(OC(=O)C)c2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C18H12O7/c1-8(19)24-12-7-13(25-9(2)20)18(23)15-14(12)16(21)10-5-3-4-6-11(10)17(15)22/h3-7,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.137 kcal/mol

Physical Properties
Molecular Weight: 340.287 g/mol	logS: -4.23009	SlogP: 2.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0348484	Sterimol/B1: 2.02	Sterimol/B2: 3.02896	Sterimol/B3: 3.52462
Sterimol/B4: 9.9523	Sterimol/L: 15.4595

Surface and Volume Properties
Accessible surface: 550.397	Positive charged surface: 308.649	Negative charged surface: 241.748	Volume: 290.75
Hydrophobic surface: 384.619	Hydrophilic surface: 165.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.