MMsINC Database Search


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MMsINC code: MMs03482748

Type: Neutral
Formula: C₂₁H₁₆O₇

SMILES:

O1Cc2c(c(c3c(ccc(O)c3OC)c2OC)-c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C21H16O7/c1-24-19-11-4-5-13(22)20(25-2)17(11)16(18-12(19)8-26-21(18)23)10-3-6-14-15(7-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.548 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -5.88718	SlogP: 3.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0962851	Sterimol/B1: 2.35524	Sterimol/B2: 4.91679	Sterimol/B3: 4.92511
Sterimol/B4: 6.93438	Sterimol/L: 15.4502

Surface and Volume Properties
Accessible surface: 557.531	Positive charged surface: 401.86	Negative charged surface: 146.47	Volume: 329.875
Hydrophobic surface: 378.391	Hydrophilic surface: 179.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.