MMsINC Database Search


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MMsINC code: MMs00519422

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

O1C2=C(C(CC1=O)c1cc(OC)c(OC)c(OC)c1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C20H24O6/c1-20(2)9-13(21)18-12(8-17(22)26-16(18)10-20)11-6-14(23-3)19(25-5)15(7-11)24-4/h6-7,12H,8-10H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.58 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -4.26195	SlogP: 3.3861	Reactive groups: 1

Topological Properties
Globularity: 0.261555	Sterimol/B1: 2.62337	Sterimol/B2: 3.74647	Sterimol/B3: 6.26826
Sterimol/B4: 7.04238	Sterimol/L: 13.5921

Surface and Volume Properties
Accessible surface: 579.488	Positive charged surface: 444.272	Negative charged surface: 135.217	Volume: 340.625
Hydrophobic surface: 452.192	Hydrophilic surface: 127.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.