MMsINC Database Search


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MMsINC code: MMs01072573

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

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

InChI:

InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,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)=67.3186 kcal/mol

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

Topological Properties
Globularity: 0.265955	Sterimol/B1: 2.37502	Sterimol/B2: 2.93006	Sterimol/B3: 4.99898
Sterimol/B4: 7.69235	Sterimol/L: 11.8588

Surface and Volume Properties
Accessible surface: 508.074	Positive charged surface: 344.499	Negative charged surface: 163.575	Volume: 287
Hydrophobic surface: 364.976	Hydrophilic surface: 143.098

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.