MMsINC Database Search


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MMsINC code: MMs02286283

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(cc(cc2)\C=C\C(OC)=O)C(C(OC)=O)C1c1ccc(O)cc1

InChI:

InChI=1/C20H18O6/c1-24-17(22)10-4-12-3-9-16-15(11-12)18(20(23)25-2)19(26-16)13-5-7-14(21)8-6-13/h3-11,18-19,21H,1-2H3/b10-4+/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8941 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.19536	SlogP: 3.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0727716	Sterimol/B1: 2.75877	Sterimol/B2: 4.75891	Sterimol/B3: 5.09843
Sterimol/B4: 8.19116	Sterimol/L: 17.5972

Surface and Volume Properties
Accessible surface: 624.089	Positive charged surface: 404.242	Negative charged surface: 219.847	Volume: 328
Hydrophobic surface: 476.936	Hydrophilic surface: 147.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.