MMsINC Database Search


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MMsINC code: MMs02864594

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

OCC(C(CC)CC)c1cc(ccc1C)C

InChI:

InChI=1/C15H24O/c1-5-13(6-2)15(10-16)14-9-11(3)7-8-12(14)4/h7-9,13,15-16H,5-6,10H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6637 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -4.42786	SlogP: 3.81554	Reactive groups: 0

Topological Properties
Globularity: 0.379159	Sterimol/B1: 2.41829	Sterimol/B2: 2.42198	Sterimol/B3: 6.18111
Sterimol/B4: 7.99731	Sterimol/L: 10.9082

Surface and Volume Properties
Accessible surface: 462.391	Positive charged surface: 316.956	Negative charged surface: 145.434	Volume: 251.625
Hydrophobic surface: 373.956	Hydrophilic surface: 88.435

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.