MMsINC Database Search


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MMsINC code: MMs01744140

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(c2oc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C17H14O7/c1-3-22-16(19)12-7-6-11(23-12)14-15(18)10-5-4-9(21-2)8-13(10)24-17(14)20/h4-8,18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4282 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -4.88638	SlogP: 2.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0434145	Sterimol/B1: 2.08266	Sterimol/B2: 2.83352	Sterimol/B3: 4.04311
Sterimol/B4: 7.75279	Sterimol/L: 18.0572

Surface and Volume Properties
Accessible surface: 571.604	Positive charged surface: 368.571	Negative charged surface: 203.033	Volume: 288.75
Hydrophobic surface: 400.797	Hydrophilic surface: 170.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.