MMsINC Database Search


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MMsINC code: MMs01488624

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H18O6/c1-25-15-7-8-16(20(11-15)26-2)19(23)12-27-21(24)17-9-13-5-3-4-6-14(13)10-18(17)22/h3-11,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.92 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.48255	SlogP: 3.6023	Reactive groups: 0

Topological Properties
Globularity: 0.00467355	Sterimol/B1: 2.38691	Sterimol/B2: 2.4602	Sterimol/B3: 3.52172
Sterimol/B4: 7.71416	Sterimol/L: 20.2522

Surface and Volume Properties
Accessible surface: 643.73	Positive charged surface: 423.172	Negative charged surface: 209.182	Volume: 339.25
Hydrophobic surface: 524.111	Hydrophilic surface: 119.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.