MMsINC Database Search


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MMsINC code: MMs03370737

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1ccc(cc1)C(CCCCc1ccc(O)cc1)C

InChI:

InChI=1/C18H22O2/c1-14(16-8-12-18(20)13-9-16)4-2-3-5-15-6-10-17(19)11-7-15/h6-14,19-20H,2-5H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7842 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.61427	Reactive groups: 0

Topological Properties
Globularity: 0.0739505	Sterimol/B1: 2.13103	Sterimol/B2: 3.02064	Sterimol/B3: 4.41277
Sterimol/B4: 6.24566	Sterimol/L: 18.4035

Surface and Volume Properties
Accessible surface: 562.63	Positive charged surface: 362.776	Negative charged surface: 199.854	Volume: 287.375
Hydrophobic surface: 440.519	Hydrophilic surface: 122.111

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.