MMsINC Database Search


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MMsINC code: MMs00702809

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C22H20O4/c1-3-4-5-15-10-22(23)26-21-12-20-18(11-17(15)21)19(13-25-20)14-6-8-16(24-2)9-7-14/h6-13H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6263 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -8.56915	SlogP: 5.601	Reactive groups: 0

Topological Properties
Globularity: 0.106722	Sterimol/B1: 2.13249	Sterimol/B2: 2.43079	Sterimol/B3: 5.099
Sterimol/B4: 10.2889	Sterimol/L: 16.0627

Surface and Volume Properties
Accessible surface: 611.75	Positive charged surface: 377.474	Negative charged surface: 228.803	Volume: 340
Hydrophobic surface: 497.419	Hydrophilic surface: 114.331

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.