MMsINC Database Search


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MMsINC code: MMs00702801

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C22H20O3/c1-3-4-8-16-11-20(23)25-22-14(2)21-18(12-17(16)22)19(13-24-21)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6981 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -8.67924	SlogP: 5.90082	Reactive groups: 0

Topological Properties
Globularity: 0.11314	Sterimol/B1: 2.0923	Sterimol/B2: 2.47333	Sterimol/B3: 5.21619
Sterimol/B4: 11.1041	Sterimol/L: 14.6361

Surface and Volume Properties
Accessible surface: 597.056	Positive charged surface: 352.441	Negative charged surface: 239.141	Volume: 332.125
Hydrophobic surface: 504.154	Hydrophilic surface: 92.902

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.