MMsINC Database Search


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MMsINC code: MMs00793548

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccccc3OCC)c2)C(=CC1=O)CC

InChI:

InChI=1/C20H18O5/c1-3-13-11-19(21)25-18-12-14(9-10-15(13)18)24-20(22)16-7-5-6-8-17(16)23-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.621 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -6.10827	SlogP: 4.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0655345	Sterimol/B1: 2.70108	Sterimol/B2: 4.43703	Sterimol/B3: 5.57331
Sterimol/B4: 6.43458	Sterimol/L: 16.5429

Surface and Volume Properties
Accessible surface: 608.487	Positive charged surface: 368.843	Negative charged surface: 239.644	Volume: 320.375
Hydrophobic surface: 474.282	Hydrophilic surface: 134.205

Pharmacophoric Properties
Hydrogen bond donors: 0	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.