MMsINC Database Search


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MMsINC code: MMs02215112

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

OC1(CC(CC(=C1)C)(C)C)C1(O)CC(CC(=C1)C)(C)C

InChI:

InChI=1/C18H30O2/c1-13-7-15(3,4)11-17(19,9-13)18(20)10-14(2)8-16(5,6)12-18/h9-10,19-20H,7-8,11-12H2,1-6H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.925 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -4.41428	SlogP: 3.9812	Reactive groups: 0

Topological Properties
Globularity: 0.243918	Sterimol/B1: 2.13853	Sterimol/B2: 2.39133	Sterimol/B3: 6.3451
Sterimol/B4: 6.46409	Sterimol/L: 13.2074

Surface and Volume Properties
Accessible surface: 510.454	Positive charged surface: 369.048	Negative charged surface: 141.406	Volume: 301.125
Hydrophobic surface: 398.223	Hydrophilic surface: 112.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.