MMsINC Database Search


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MMsINC code: MMs00868105

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2ccc(cc2)C)C(=O)c2c1cc(OC(OCCCC)=O)cc2

InChI:

InChI=1/C21H20O6/c1-3-4-11-24-21(23)27-16-9-10-17-18(12-16)25-13-19(20(17)22)26-15-7-5-14(2)6-8-15/h5-10,12-13H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9309 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.24163	SlogP: 4.80602	Reactive groups: 1

Topological Properties
Globularity: 0.0263969	Sterimol/B1: 3.19799	Sterimol/B2: 3.70801	Sterimol/B3: 3.91748
Sterimol/B4: 7.23872	Sterimol/L: 22.1586

Surface and Volume Properties
Accessible surface: 668.54	Positive charged surface: 403.357	Negative charged surface: 265.183	Volume: 346
Hydrophobic surface: 549.086	Hydrophilic surface: 119.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.