MMsINC Database Search


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MMsINC code: MMs03090901

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O=C1C=C(CCC1C(O)(CCC=C(C)C)C)C

InChI:

InChI=1/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)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)=58.6112 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.05286	SlogP: 3.4092	Reactive groups: 1

Topological Properties
Globularity: 0.0728701	Sterimol/B1: 2.88309	Sterimol/B2: 3.20475	Sterimol/B3: 4.06199
Sterimol/B4: 5.07121	Sterimol/L: 15.4393

Surface and Volume Properties
Accessible surface: 493.372	Positive charged surface: 329.253	Negative charged surface: 164.119	Volume: 261.75
Hydrophobic surface: 403.23	Hydrophilic surface: 90.142

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.