MMsINC Database Search


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MMsINC code: MMs01945640

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

o1cccc1\C=C/1\Oc2c(ccc(OCC(OC)=O)c2C)C\1=O

InChI:

InChI=1/C17H14O6/c1-10-13(22-9-15(18)20-2)6-5-12-16(19)14(23-17(10)12)8-11-4-3-7-21-11/h3-8H,9H2,1-2H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7577 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -4.91908	SlogP: 2.75602	Reactive groups: 1

Topological Properties
Globularity: 0.00632336	Sterimol/B1: 2.39219	Sterimol/B2: 2.51277	Sterimol/B3: 3.08234
Sterimol/B4: 7.00923	Sterimol/L: 18.8817

Surface and Volume Properties
Accessible surface: 564.511	Positive charged surface: 350.387	Negative charged surface: 214.124	Volume: 284.5
Hydrophobic surface: 468.587	Hydrophilic surface: 95.924

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.