MMsINC Database Search


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MMsINC code: MMs02874189

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1ccc(cc1)-c1cc(ccc1)CCCC

InChI:

InChI=1/C17H18O/c1-2-3-5-14-6-4-7-17(12-14)16-10-8-15(13-18)9-11-16/h4,6-13H,2-3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9151 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.83695	SlogP: 4.50867	Reactive groups: 1

Topological Properties
Globularity: 0.0393575	Sterimol/B1: 2.1711	Sterimol/B2: 3.04761	Sterimol/B3: 4.19645
Sterimol/B4: 7.20198	Sterimol/L: 16.0167

Surface and Volume Properties
Accessible surface: 502.928	Positive charged surface: 297.814	Negative charged surface: 194.756	Volume: 258.625
Hydrophobic surface: 418.687	Hydrophilic surface: 84.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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.