MMsINC Database Search


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MMsINC code: MMs02488354

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC1CC(CCC1)\C=C/C(=O)C1CCCCC1

InChI:

InChI=1/C15H24O2/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h9-10,12-14,16H,1-8,11H2/b10-9-/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9034 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.10554	SlogP: 3.2431	Reactive groups: 1

Topological Properties
Globularity: 0.1118	Sterimol/B1: 2.46369	Sterimol/B2: 3.71829	Sterimol/B3: 4.05401
Sterimol/B4: 5.18788	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 490.398	Positive charged surface: 382.857	Negative charged surface: 107.541	Volume: 255
Hydrophobic surface: 424.596	Hydrophilic surface: 65.802

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.