MMsINC Database Search


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MMsINC code: MMs03168627

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC1=C2C(C)(C(C=C1)C(C)=C)C(CCC2=O)C

InChI:

InChI=1/C15H20O2/c1-9(2)11-6-8-13(17)14-12(16)7-5-10(3)15(11,14)4/h6,8,10-11,17H,1,5,7H2,2-4H3/t10-,11+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.514 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -3.82417	SlogP: 3.5659	Reactive groups: 1

Topological Properties
Globularity: 0.517643	Sterimol/B1: 3.4265	Sterimol/B2: 3.75248	Sterimol/B3: 4.39365
Sterimol/B4: 6.28998	Sterimol/L: 9.72231

Surface and Volume Properties
Accessible surface: 412.792	Positive charged surface: 271.564	Negative charged surface: 141.228	Volume: 238.125
Hydrophobic surface: 277.54	Hydrophilic surface: 135.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.