MMsINC Database Search


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MMsINC code: MMs02488356

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9892 kcal/mol

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

Topological Properties
Globularity: 0.107863	Sterimol/B1: 3.02795	Sterimol/B2: 3.5702	Sterimol/B3: 3.62203
Sterimol/B4: 5.12362	Sterimol/L: 14.1424

Surface and Volume Properties
Accessible surface: 491.699	Positive charged surface: 383.398	Negative charged surface: 108.301	Volume: 253.25
Hydrophobic surface: 428.14	Hydrophilic surface: 63.559

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.