MMsINC Database Search


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MMsINC code: MMs01278153

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H18O6/c1-25-19-8-7-15(11-20(19)26-2)18(23)12-27-21(24)16-9-13-5-3-4-6-14(13)10-17(16)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)=120.158 kcal/mol

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

Topological Properties
Globularity: 0.00453266	Sterimol/B1: 2.38466	Sterimol/B2: 2.47043	Sterimol/B3: 3.37565
Sterimol/B4: 7.4316	Sterimol/L: 20.2249

Surface and Volume Properties
Accessible surface: 647.909	Positive charged surface: 419.445	Negative charged surface: 216.536	Volume: 340.375
Hydrophobic surface: 520.095	Hydrophilic surface: 127.814

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.