MMsINC Database Search


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MMsINC code: MMs01788335

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

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

InChI:

InChI=1/C22H20O3/c1-3-4-5-16-10-22(23)25-21-12-20-18(11-17(16)21)19(13-24-20)15-8-6-14(2)7-9-15/h6-13H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1912 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -8.99269	SlogP: 5.90082	Reactive groups: 0

Topological Properties
Globularity: 0.0910873	Sterimol/B1: 2.11808	Sterimol/B2: 2.46563	Sterimol/B3: 5.04883
Sterimol/B4: 10.1932	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 599.928	Positive charged surface: 347.535	Negative charged surface: 246.92	Volume: 332.25
Hydrophobic surface: 496.22	Hydrophilic surface: 103.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.