MMsINC Database Search


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MMsINC code: MMs02991255

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

Oc1ccc(cc1)C(O)(C(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22O2/c1-2-21(17-9-5-3-6-10-17)22(24,18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,21,23-24H,2H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.152 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.10821	SlogP: 5.1334	Reactive groups: 0

Topological Properties
Globularity: 0.241819	Sterimol/B1: 2.45626	Sterimol/B2: 3.481	Sterimol/B3: 4.69488
Sterimol/B4: 9.82464	Sterimol/L: 14.7787

Surface and Volume Properties
Accessible surface: 554.345	Positive charged surface: 336.583	Negative charged surface: 217.762	Volume: 326.25
Hydrophobic surface: 466.344	Hydrophilic surface: 88.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.