MMsINC Database Search


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MMsINC code: MMs01328121

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

Oc1ccc(cc1)C1(CC(CCC1)C)c1ccc(O)cc1

InChI:

InChI=1/C19H22O2/c1-14-3-2-12-19(13-14,15-4-8-17(20)9-5-15)16-6-10-18(21)11-7-16/h4-11,14,20-21H,2-3,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.457 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -5.76664	SlogP: 4.594	Reactive groups: 0

Topological Properties
Globularity: 0.311816	Sterimol/B1: 2.43145	Sterimol/B2: 2.80816	Sterimol/B3: 5.82598
Sterimol/B4: 9.28906	Sterimol/L: 12.5219

Surface and Volume Properties
Accessible surface: 508.726	Positive charged surface: 338.752	Negative charged surface: 169.974	Volume: 287.125
Hydrophobic surface: 385.175	Hydrophilic surface: 123.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.