MMsINC Database Search


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MMsINC code: MMs02483794

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4616 kcal/mol

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

Topological Properties
Globularity: 0.0760788	Sterimol/B1: 3.00721	Sterimol/B2: 3.21998	Sterimol/B3: 3.89248
Sterimol/B4: 4.92388	Sterimol/L: 15.7524

Surface and Volume Properties
Accessible surface: 497.545	Positive charged surface: 328.575	Negative charged surface: 168.97	Volume: 262.5
Hydrophobic surface: 404.412	Hydrophilic surface: 93.133

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.