MMsINC Database Search


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MMsINC code: MMs02266124

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

o1c2c(CC3C(CCC(=C3)C)C2(C)C)cc1

InChI:

InChI=1/C15H20O/c1-10-4-5-13-12(8-10)9-11-6-7-16-14(11)15(13,2)3/h6-8,12-13H,4-5,9H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3941 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.6008	SlogP: 4.08577	Reactive groups: 0

Topological Properties
Globularity: 0.21792	Sterimol/B1: 3.56952	Sterimol/B2: 3.81088	Sterimol/B3: 4.47144
Sterimol/B4: 4.95782	Sterimol/L: 12.369

Surface and Volume Properties
Accessible surface: 426.691	Positive charged surface: 288.563	Negative charged surface: 138.128	Volume: 232.625
Hydrophobic surface: 378.001	Hydrophilic surface: 48.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.