MMsINC Database Search


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MMsINC code: MMs02687615

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC(C)c1ccc(cc1)CCc1ccc(cc1)C(O)C

InChI:

InChI=1/C18H22O2/c1-13(19)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14(2)20/h5-14,19-20H,3-4H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5122 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.07264	SlogP: 3.76934	Reactive groups: 0

Topological Properties
Globularity: 0.0304948	Sterimol/B1: 2.38628	Sterimol/B2: 3.36989	Sterimol/B3: 3.86606
Sterimol/B4: 4.01319	Sterimol/L: 18.7826

Surface and Volume Properties
Accessible surface: 560.391	Positive charged surface: 359.56	Negative charged surface: 200.831	Volume: 291
Hydrophobic surface: 425.582	Hydrophilic surface: 134.809

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.