MMsINC Database Search


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MMsINC code: MMs00588833

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2cc(OC(=O)C3CCCCC3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C20H18O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h4-5,8-13H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0652 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.89224	SlogP: 4.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0387641	Sterimol/B1: 3.07281	Sterimol/B2: 3.25302	Sterimol/B3: 3.69968
Sterimol/B4: 6.1205	Sterimol/L: 18.2131

Surface and Volume Properties
Accessible surface: 557.18	Positive charged surface: 337.168	Negative charged surface: 209.318	Volume: 306.125
Hydrophobic surface: 470.44	Hydrophilic surface: 86.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.