MMsINC Database Search


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MMsINC code: MMs00917114

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCc1ccc(cc1)C)c2C

InChI:

InChI=1/C22H22O3/c1-14-7-9-16(10-8-14)13-24-20-12-11-18-17-5-3-4-6-19(17)22(23)25-21(18)15(20)2/h7-12H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5455 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -6.49942	SlogP: 5.39544	Reactive groups: 0

Topological Properties
Globularity: 0.0325318	Sterimol/B1: 3.6151	Sterimol/B2: 3.62462	Sterimol/B3: 4.17842
Sterimol/B4: 4.73232	Sterimol/L: 19.3649

Surface and Volume Properties
Accessible surface: 608.942	Positive charged surface: 391.162	Negative charged surface: 217.779	Volume: 335.25
Hydrophobic surface: 555.43	Hydrophilic surface: 53.512

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.