MMsINC Database Search


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MMsINC code: MMs03293158

Type: Neutral
Formula: C₂₀H₂₀O₇

SMILES:

Oc1c2c(cc(O)c1C(O)CCCCC)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.615 kcal/mol

Physical Properties
Molecular Weight: 372.373 g/mol	logS: -4.28286	SlogP: 2.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0411927	Sterimol/B1: 2.33423	Sterimol/B2: 4.2198	Sterimol/B3: 5.28304
Sterimol/B4: 5.51911	Sterimol/L: 19.9373

Surface and Volume Properties
Accessible surface: 613.4	Positive charged surface: 407.011	Negative charged surface: 206.389	Volume: 333
Hydrophobic surface: 334.06	Hydrophilic surface: 279.34

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.