MMsINC Database Search


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MMsINC code: MMs02291002

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C/1CCCCC\C\1=C/c1cc(ccc1)C

InChI:

InChI=1/C15H18O/c1-12-6-5-7-13(10-12)11-14-8-3-2-4-9-15(14)16/h5-7,10-11H,2-4,8-9H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7313 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.82401	SlogP: 3.91162	Reactive groups: 1

Topological Properties
Globularity: 0.0517229	Sterimol/B1: 2.948	Sterimol/B2: 3.25336	Sterimol/B3: 3.80452
Sterimol/B4: 5.00565	Sterimol/L: 13.669

Surface and Volume Properties
Accessible surface: 438.672	Positive charged surface: 269.948	Negative charged surface: 168.725	Volume: 230.25
Hydrophobic surface: 401.752	Hydrophilic surface: 36.92

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.