MMsINC Database Search


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MMsINC code: MMs02874953

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OCc1ccc(cc1)-c1cc(ccc1)CCCC

InChI:

InChI=1/C17H20O/c1-2-3-5-14-6-4-7-17(12-14)16-10-8-15(13-18)9-11-16/h4,6-12,18H,2-3,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8997 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -5.60186	SlogP: 4.45487	Reactive groups: 0

Topological Properties
Globularity: 0.0381782	Sterimol/B1: 2.15518	Sterimol/B2: 2.17219	Sterimol/B3: 4.16905
Sterimol/B4: 7.44498	Sterimol/L: 16.5113

Surface and Volume Properties
Accessible surface: 518.558	Positive charged surface: 323.971	Negative charged surface: 184.23	Volume: 264.625
Hydrophobic surface: 433.408	Hydrophilic surface: 85.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.