MMsINC Database Search


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MMsINC code: MMs01446799

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(Oc1cc(OC)ccc1C(=O)C)=O

InChI:

InChI=1/C20H22O7/c1-12(21)15-7-6-14(23-2)11-16(15)27-19(22)10-13-8-17(24-3)20(26-5)18(9-13)25-4/h6-9,11H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.613 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -4.0742	SlogP: 3.07167	Reactive groups: 0

Topological Properties
Globularity: 0.0676778	Sterimol/B1: 2.20637	Sterimol/B2: 3.82328	Sterimol/B3: 3.95755
Sterimol/B4: 9.71812	Sterimol/L: 17.3013

Surface and Volume Properties
Accessible surface: 653.993	Positive charged surface: 509.969	Negative charged surface: 144.025	Volume: 353.5
Hydrophobic surface: 576.859	Hydrophilic surface: 77.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.