MMsINC Database Search


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MMsINC code: MMs02176884

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(Cc3c1cc(cc3O)C(OC)=O)c(O)cc(c2)C(OC)=O

InChI:

InChI=1/C17H14O7/c1-22-16(20)8-3-12(18)10-7-11-13(19)4-9(17(21)23-2)6-15(11)24-14(10)5-8/h3-6,18-19H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2392 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.77632	SlogP: 2.36747	Reactive groups: 0

Topological Properties
Globularity: 0.015082	Sterimol/B1: 2.25905	Sterimol/B2: 2.65455	Sterimol/B3: 3.27365
Sterimol/B4: 6.41767	Sterimol/L: 18.9434

Surface and Volume Properties
Accessible surface: 563.608	Positive charged surface: 398.23	Negative charged surface: 165.378	Volume: 287.625
Hydrophobic surface: 395.471	Hydrophilic surface: 168.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.