MMsINC Database Search


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MMsINC code: MMs02044106

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C\c1cc(OC)c(OCC(OC)=O)cc1

InChI:

InChI=1/C20H18O7/c1-23-13-5-6-14-16(10-13)27-18(20(14)22)9-12-4-7-15(17(8-12)24-2)26-11-19(21)25-3/h4-10H,11H2,1-3H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.115 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.1078	SlogP: 2.8718	Reactive groups: 1

Topological Properties
Globularity: 0.00655984	Sterimol/B1: 2.41507	Sterimol/B2: 2.52631	Sterimol/B3: 3.45098
Sterimol/B4: 8.92488	Sterimol/L: 18.3855

Surface and Volume Properties
Accessible surface: 653.594	Positive charged surface: 460.97	Negative charged surface: 192.624	Volume: 335.5
Hydrophobic surface: 535.758	Hydrophilic surface: 117.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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.