MMsINC Database Search


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MMsINC code: MMs02253353

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1ccc(cc1)C(O)(C(CC)c1ccc(O)cc1)CC

InChI:

InChI=1/C18H22O3/c1-3-17(13-5-9-15(19)10-6-13)18(21,4-2)14-7-11-16(20)12-8-14/h5-12,17,19-21H,3-4H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.871 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.50734	SlogP: 4.2007	Reactive groups: 0

Topological Properties
Globularity: 0.266299	Sterimol/B1: 3.10289	Sterimol/B2: 4.39739	Sterimol/B3: 4.40905
Sterimol/B4: 6.60982	Sterimol/L: 11.9051

Surface and Volume Properties
Accessible surface: 502.407	Positive charged surface: 330.39	Negative charged surface: 172.017	Volume: 288.875
Hydrophobic surface: 342.546	Hydrophilic surface: 159.861

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

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Ions/Tautomers related molecules: no related molecules available.