MMsINC Database Search


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MMsINC code: MMs03032646

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C(CC(C)C1CCC(C=C1)=C)C=C(C)C

InChI:

InChI=1/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1822 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -3.93228	SlogP: 4.0703	Reactive groups: 1

Topological Properties
Globularity: 0.0516414	Sterimol/B1: 2.21918	Sterimol/B2: 2.57241	Sterimol/B3: 4.03154
Sterimol/B4: 6.00673	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 485.433	Positive charged surface: 314.539	Negative charged surface: 170.895	Volume: 249.375
Hydrophobic surface: 398.675	Hydrophilic surface: 86.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.