MMsINC Database Search


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MMsINC code: MMs02840999

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1cc(CCC)c(cc1)-c1ccc(O)cc1CCC

InChI:

InChI=1/C18H22O2/c1-3-5-13-11-15(19)7-9-17(13)18-10-8-16(20)12-14(18)6-4-2/h7-12,19-20H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1535 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -6.09608	SlogP: 4.66974	Reactive groups: 0

Topological Properties
Globularity: 0.428351	Sterimol/B1: 2.40693	Sterimol/B2: 2.47023	Sterimol/B3: 6.0269
Sterimol/B4: 9.58699	Sterimol/L: 13.2574

Surface and Volume Properties
Accessible surface: 517.982	Positive charged surface: 353.36	Negative charged surface: 163.789	Volume: 288
Hydrophobic surface: 370.291	Hydrophilic surface: 147.691

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

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.