MMsINC Database Search


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MMsINC code: MMs02550292

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C(O)(c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.49 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -5.26638	SlogP: 4.60792	Reactive groups: 0

Topological Properties
Globularity: 0.207232	Sterimol/B1: 2.20344	Sterimol/B2: 3.13524	Sterimol/B3: 5.09437
Sterimol/B4: 10.7419	Sterimol/L: 15.5236

Surface and Volume Properties
Accessible surface: 597.42	Positive charged surface: 405.269	Negative charged surface: 192.151	Volume: 335.375
Hydrophobic surface: 557.45	Hydrophilic surface: 39.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.