MMsINC Database Search


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MMsINC code: MMs02252178

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(C3C(C(OCC)=O)(C3C(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C20H16O5/c1-2-24-18(22)20-15(13-10-6-7-11-14(13)25-19(20)23)16(20)17(21)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.868 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -4.5722	SlogP: 2.7514	Reactive groups: 0

Topological Properties
Globularity: 0.158644	Sterimol/B1: 2.19205	Sterimol/B2: 2.97677	Sterimol/B3: 4.59951
Sterimol/B4: 11.3199	Sterimol/L: 14.0073

Surface and Volume Properties
Accessible surface: 581.975	Positive charged surface: 322.29	Negative charged surface: 259.155	Volume: 312.375
Hydrophobic surface: 466.134	Hydrophilic surface: 115.841

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

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.