MMsINC Database Search


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MMsINC code: MMs02330864

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1c2c(C3=C(CCC(=O)C3)C1=O)c(O)cc(c2)CCCCC

InChI:

InChI=1/C18H20O4/c1-2-3-4-5-11-8-15(20)17-14-10-12(19)6-7-13(14)18(21)22-16(17)9-11/h8-9,20H,2-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4792 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -5.08898	SlogP: 3.55047	Reactive groups: 0

Topological Properties
Globularity: 0.0437897	Sterimol/B1: 2.77016	Sterimol/B2: 4.11246	Sterimol/B3: 4.43839
Sterimol/B4: 4.92932	Sterimol/L: 17.5195

Surface and Volume Properties
Accessible surface: 544.651	Positive charged surface: 364.908	Negative charged surface: 179.743	Volume: 288.375
Hydrophobic surface: 386.072	Hydrophilic surface: 158.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.