MMsINC Database Search


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MMsINC code: MMs02241593

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

Oc1ccc(cc1)CCCCCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3777 kcal/mol

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

Topological Properties
Globularity: 0.0444085	Sterimol/B1: 2.32959	Sterimol/B2: 3.28996	Sterimol/B3: 3.44887
Sterimol/B4: 4.87036	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 520.855	Positive charged surface: 376.7	Negative charged surface: 144.154	Volume: 256.375
Hydrophobic surface: 429.081	Hydrophilic surface: 91.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.