MMsINC Database Search


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MMsINC code: MMs02448509

Type: Neutral
Formula: C₂₀H₁₄O₆

SMILES:

O(C(=O)C)C1c2c(CC=C1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O

InChI:

InChI=1/C20H14O6/c1-9(21)26-13-8-4-7-12-14(13)20(25)16-15(19(12)24)17(22)10-5-2-3-6-11(10)18(16)23/h2-6,8,13,24-25H,7H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9018 kcal/mol

Physical Properties
Molecular Weight: 350.326 g/mol	logS: -4.23988	SlogP: 2.68517	Reactive groups: 0

Topological Properties
Globularity: 0.0214148	Sterimol/B1: 2.13503	Sterimol/B2: 2.50272	Sterimol/B3: 3.54245
Sterimol/B4: 8.30208	Sterimol/L: 15.3155

Surface and Volume Properties
Accessible surface: 543.152	Positive charged surface: 320.353	Negative charged surface: 222.8	Volume: 309.875
Hydrophobic surface: 361.929	Hydrophilic surface: 181.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.