MMsINC Database Search


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MMsINC code: MMs00787987

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(C(=CC1=O)C)c(OC(=O)c1cc(OC)c(OC)c(OC)c1)cc(c2)C

InChI:

InChI=1/C21H20O7/c1-11-6-14-19(12(2)8-18(22)27-14)15(7-11)28-21(23)13-9-16(24-3)20(26-5)17(10-13)25-4/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.067 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.84052	SlogP: 3.56232	Reactive groups: 0

Topological Properties
Globularity: 0.198211	Sterimol/B1: 2.37432	Sterimol/B2: 2.60415	Sterimol/B3: 7.13755
Sterimol/B4: 7.39611	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 626.26	Positive charged surface: 441.157	Negative charged surface: 185.103	Volume: 352
Hydrophobic surface: 514.154	Hydrophilic surface: 112.106

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.