MMsINC Database Search


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MMsINC code: MMs02875309

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1cc(ccc1)-c1cc(ccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4219 kcal/mol

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

Topological Properties
Globularity: 0.0421513	Sterimol/B1: 2.15702	Sterimol/B2: 3.60683	Sterimol/B3: 4.28027
Sterimol/B4: 6.62715	Sterimol/L: 16.5244

Surface and Volume Properties
Accessible surface: 503.824	Positive charged surface: 299.317	Negative charged surface: 194.15	Volume: 259
Hydrophobic surface: 417.937	Hydrophilic surface: 85.887

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.