MMsINC Database Search


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MMsINC code: MMs02043761

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

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

InChI:

InChI=1/C21H20O7/c1-4-26-14-6-7-15-17(11-14)28-19(21(15)23)10-13-5-8-16(18(9-13)24-2)27-12-20(22)25-3/h5-11H,4,12H2,1-3H3/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.908 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.43501	SlogP: 3.2619	Reactive groups: 1

Topological Properties
Globularity: 0.00687893	Sterimol/B1: 2.45401	Sterimol/B2: 2.50344	Sterimol/B3: 3.78098
Sterimol/B4: 8.9777	Sterimol/L: 19.3978

Surface and Volume Properties
Accessible surface: 688.659	Positive charged surface: 474.413	Negative charged surface: 214.246	Volume: 353.375
Hydrophobic surface: 548.683	Hydrophilic surface: 139.976

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.