MMsINC Database Search


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MMsINC code: MMs03226008

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)c2c1CC(CC2)C(=O)C

InChI:

InChI=1/C20H16O5/c1-9(21)10-6-7-13-14(8-10)20(25)16-15(19(13)24)17(22)11-4-2-3-5-12(11)18(16)23/h2-5,10,24-25H,6-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.586 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -3.67696	SlogP: 2.56704	Reactive groups: 0

Topological Properties
Globularity: 0.0226416	Sterimol/B1: 2.19195	Sterimol/B2: 3.86303	Sterimol/B3: 3.87374
Sterimol/B4: 5.22208	Sterimol/L: 17.1129

Surface and Volume Properties
Accessible surface: 531.422	Positive charged surface: 321.761	Negative charged surface: 209.661	Volume: 302.25
Hydrophobic surface: 367.104	Hydrophilic surface: 164.318

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.