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MMsINC code: MMs03214826

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

O=C(C)C1(CCC(=CC1)CCC=C(C)C)C

InChI:

InChI=1/C15H24O/c1-12(2)6-5-7-14-8-10-15(4,11-9-14)13(3)16/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2977 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -3.00548	SlogP: 4.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0747209	Sterimol/B1: 2.43635	Sterimol/B2: 3.09179	Sterimol/B3: 4.04137
Sterimol/B4: 5.56201	Sterimol/L: 14.4919

Surface and Volume Properties
Accessible surface: 482.447	Positive charged surface: 332.07	Negative charged surface: 150.377	Volume: 253.5
Hydrophobic surface: 419.752	Hydrophilic surface: 62.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.