MMsINC Database Search


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MMsINC code: MMs00667367

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1C=C(Oc2cc(OC)ccc2)C(=O)c2c1cc(OC(C(OCC)=O)C)cc2

InChI:

InChI=1/C21H20O7/c1-4-25-21(23)13(2)27-16-8-9-17-18(11-16)26-12-19(20(17)22)28-15-7-5-6-14(10-15)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.073 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.46388	SlogP: 3.5211	Reactive groups: 1

Topological Properties
Globularity: 0.0445317	Sterimol/B1: 2.52334	Sterimol/B2: 3.19458	Sterimol/B3: 4.14347
Sterimol/B4: 8.81825	Sterimol/L: 19.5801

Surface and Volume Properties
Accessible surface: 673.195	Positive charged surface: 425.257	Negative charged surface: 247.939	Volume: 352.375
Hydrophobic surface: 535.327	Hydrophilic surface: 137.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.