MMsINC Database Search


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MMsINC code: MMs02290011

Type: Neutral
Formula: C₂₂H₂₄O₉

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1OC

InChI:

InChI=1/C22H24O9/c1-24-15-8-11(18(26-3)22(30-7)20(15)28-5)13-9-12(23)17-14(31-13)10-16(25-2)19(27-4)21(17)29-6/h8-10H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.694 kcal/mol

Physical Properties
Molecular Weight: 432.425 g/mol	logS: -4.90115	SlogP: 3.363	Reactive groups: 1

Topological Properties
Globularity: 0.0861308	Sterimol/B1: 2.18659	Sterimol/B2: 2.66265	Sterimol/B3: 5.78512
Sterimol/B4: 8.98189	Sterimol/L: 18.37

Surface and Volume Properties
Accessible surface: 708.142	Positive charged surface: 624.507	Negative charged surface: 83.6352	Volume: 395.125
Hydrophobic surface: 643.843	Hydrophilic surface: 64.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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.