MMsINC Database Search


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MMsINC code: MMs02845530

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

Oc1ccc(cc1)CCCCCC(CC)C

InChI:

InChI=1/C15H24O/c1-3-13(2)7-5-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5309 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -5.61861	SlogP: 4.54117	Reactive groups: 0

Topological Properties
Globularity: 0.0492564	Sterimol/B1: 2.5499	Sterimol/B2: 3.47851	Sterimol/B3: 3.76908
Sterimol/B4: 4.23114	Sterimol/L: 18.0144

Surface and Volume Properties
Accessible surface: 517.045	Positive charged surface: 365.972	Negative charged surface: 151.073	Volume: 258.125
Hydrophobic surface: 424.474	Hydrophilic surface: 92.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.