MMsINC Database Search


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MMsINC code: MMs00750959

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C22H22O3/c1-3-8-18-15-21(23)25-22-16(2)20(13-12-19(18)22)24-14-7-11-17-9-5-4-6-10-17/h4-7,9-13,15H,3,8,14H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9368 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -6.61641	SlogP: 5.18972	Reactive groups: 0

Topological Properties
Globularity: 0.0264269	Sterimol/B1: 2.197	Sterimol/B2: 2.48195	Sterimol/B3: 3.80555
Sterimol/B4: 8.3813	Sterimol/L: 19.4689

Surface and Volume Properties
Accessible surface: 637.927	Positive charged surface: 382.134	Negative charged surface: 255.793	Volume: 342
Hydrophobic surface: 533.905	Hydrophilic surface: 104.022

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.