MMsINC Database Search


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MMsINC code: MMs00647384

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(OCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.924 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.72068	SlogP: 3.74084	Reactive groups: 1

Topological Properties
Globularity: 0.0399806	Sterimol/B1: 3.76396	Sterimol/B2: 4.13842	Sterimol/B3: 4.53306
Sterimol/B4: 4.89454	Sterimol/L: 21.8599

Surface and Volume Properties
Accessible surface: 655.955	Positive charged surface: 401.509	Negative charged surface: 254.446	Volume: 346.5
Hydrophobic surface: 542.338	Hydrophilic surface: 113.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.