MMsINC Database Search


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MMsINC code: MMs00081127

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(OC)=O)cccc3)C

InChI:

InChI=1/C20H18O4/c1-23-19(21)17-15-11-7-3-5-9-13(11)16(18(17)20(22)24-2)14-10-6-4-8-12(14)15/h3-10,15-18H,1-2H3/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2989 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.5725	SlogP: 2.8558	Reactive groups: 0

Topological Properties
Globularity: 0.323705	Sterimol/B1: 2.53894	Sterimol/B2: 3.84372	Sterimol/B3: 5.12458
Sterimol/B4: 8.00647	Sterimol/L: 11.5154

Surface and Volume Properties
Accessible surface: 547.522	Positive charged surface: 392.851	Negative charged surface: 154.672	Volume: 305.375
Hydrophobic surface: 509.038	Hydrophilic surface: 38.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.