MMsINC Database Search


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MMsINC code: MMs00697079

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(CC)C(OCCC)=O)c2C

InChI:

InChI=1/C20H24O5/c1-4-11-23-20(22)16(5-2)24-17-10-9-14-13-7-6-8-15(13)19(21)25-18(14)12(17)3/h9-10,16H,4-8,11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.136 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.20851	SlogP: 3.96212	Reactive groups: 0

Topological Properties
Globularity: 0.0732016	Sterimol/B1: 2.52917	Sterimol/B2: 3.56276	Sterimol/B3: 5.65643
Sterimol/B4: 6.58607	Sterimol/L: 18.7739

Surface and Volume Properties
Accessible surface: 629.877	Positive charged surface: 431.934	Negative charged surface: 197.943	Volume: 334.5
Hydrophobic surface: 496.723	Hydrophilic surface: 133.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.