MMsINC Database Search


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MMsINC code: MMs02483795

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC1(CCC(=CC1=O)C)C(CCC=C(C)C)C

InChI:

InChI=1/C15H24O2/c1-11(2)6-5-7-13(4)15(17)9-8-12(3)10-14(15)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.101 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.37271	SlogP: 3.4092	Reactive groups: 1

Topological Properties
Globularity: 0.0810943	Sterimol/B1: 2.97203	Sterimol/B2: 2.98328	Sterimol/B3: 4.25914
Sterimol/B4: 4.89638	Sterimol/L: 15.6688

Surface and Volume Properties
Accessible surface: 489.037	Positive charged surface: 321.819	Negative charged surface: 167.218	Volume: 261.25
Hydrophobic surface: 399.147	Hydrophilic surface: 89.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.