MMsINC Database Search


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MMsINC code: MMs02757370

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(Cc1ccccc1)c1c(O)c(ccc1OCc1ccccc1)C(=O)C

InChI:

InChI=1/C22H20O4/c1-16(23)19-12-13-20(25-14-17-8-4-2-5-9-17)22(21(19)24)26-15-18-10-6-3-7-11-18/h2-13,24H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.102 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -4.97176	SlogP: 5.2856	Reactive groups: 0

Topological Properties
Globularity: 0.0637341	Sterimol/B1: 3.48124	Sterimol/B2: 3.78331	Sterimol/B3: 4.09681
Sterimol/B4: 8.93257	Sterimol/L: 16.1198

Surface and Volume Properties
Accessible surface: 627.767	Positive charged surface: 369.734	Negative charged surface: 258.033	Volume: 343.125
Hydrophobic surface: 542.69	Hydrophilic surface: 85.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.