MMsINC Database Search


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MMsINC code: MMs02327474

Type: Neutral
Formula: C₂₁H₂₂O₈

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)ccc1OC

InChI:

InChI=1/C21H22O8/c1-23-11-7-8-14(24-2)12(9-11)15-10-13(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.286 kcal/mol

Physical Properties
Molecular Weight: 402.399 g/mol	logS: -4.85077	SlogP: 3.3544	Reactive groups: 1

Topological Properties
Globularity: 0.0831945	Sterimol/B1: 3.12965	Sterimol/B2: 4.20234	Sterimol/B3: 5.14138
Sterimol/B4: 6.77715	Sterimol/L: 17.3609

Surface and Volume Properties
Accessible surface: 662.368	Positive charged surface: 552.449	Negative charged surface: 109.919	Volume: 370.375
Hydrophobic surface: 595.124	Hydrophilic surface: 67.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.