MMsINC Database Search


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MMsINC code: MMs03263010

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C(CC)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C15H22O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h9-12H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4794 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.94894	SlogP: 4.40207	Reactive groups: 0

Topological Properties
Globularity: 0.048159	Sterimol/B1: 2.50452	Sterimol/B2: 2.54364	Sterimol/B3: 4.48255
Sterimol/B4: 4.95171	Sterimol/L: 17.9449

Surface and Volume Properties
Accessible surface: 511.391	Positive charged surface: 357.944	Negative charged surface: 153.447	Volume: 253.25
Hydrophobic surface: 434.168	Hydrophilic surface: 77.223

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.