MMsINC Database Search


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MMsINC code: MMs02227320

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

Oc1c2c(C(=O)C=C(C(OC(=O)C)CC=C(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5164 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.70298	SlogP: 2.6912	Reactive groups: 1

Topological Properties
Globularity: 0.127474	Sterimol/B1: 2.22726	Sterimol/B2: 3.58879	Sterimol/B3: 5.07502
Sterimol/B4: 8.36019	Sterimol/L: 15.4569

Surface and Volume Properties
Accessible surface: 571.891	Positive charged surface: 351.232	Negative charged surface: 220.659	Volume: 303.125
Hydrophobic surface: 394.77	Hydrophilic surface: 177.121

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.