MMsINC Database Search


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MMsINC code: MMs02260319

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1cc(ccc1O)C(C(CC)c1ccccc1)CC

InChI:

InChI=1/C18H22O2/c1-3-15(13-8-6-5-7-9-13)16(4-2)14-10-11-17(19)18(20)12-14/h5-12,15-16,19-20H,3-4H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6638 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.386723	Sterimol/B1: 1.969	Sterimol/B2: 2.41694	Sterimol/B3: 6.18064
Sterimol/B4: 8.87054	Sterimol/L: 11.3549

Surface and Volume Properties
Accessible surface: 489.29	Positive charged surface: 322.137	Negative charged surface: 167.153	Volume: 283.125
Hydrophobic surface: 355.118	Hydrophilic surface: 134.172

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.