MMsINC Database Search


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MMsINC code: MMs00204887

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

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

InChI:

InChI=1/C20H18O6/c1-3-23-19(21)12-24-14-7-8-16-17(10-14)25-11-18(20(16)22)26-15-6-4-5-13(2)9-15/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6325 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.56021	SlogP: 3.43242	Reactive groups: 1

Topological Properties
Globularity: 0.0297354	Sterimol/B1: 3.65902	Sterimol/B2: 4.11853	Sterimol/B3: 4.12243
Sterimol/B4: 4.99685	Sterimol/L: 21.3313

Surface and Volume Properties
Accessible surface: 640.266	Positive charged surface: 383.972	Negative charged surface: 256.294	Volume: 327.875
Hydrophobic surface: 525.791	Hydrophilic surface: 114.475

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.