MMsINC Database Search


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MMsINC code: MMs02252763

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

Oc1c(O)cc(cc1O)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C21H16O6/c22-17-10-16(11-18(23)20(17)25)21(26)27-12-19(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,22-23,25H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.198 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -5.20639	SlogP: 3.5101	Reactive groups: 0

Topological Properties
Globularity: 0.00248982	Sterimol/B1: 2.23636	Sterimol/B2: 2.51342	Sterimol/B3: 3.58001
Sterimol/B4: 4.74653	Sterimol/L: 21.4074

Surface and Volume Properties
Accessible surface: 632.282	Positive charged surface: 329.71	Negative charged surface: 291.501	Volume: 330.875
Hydrophobic surface: 416.48	Hydrophilic surface: 215.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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.