MMsINC Database Search


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MMsINC code: MMs03379017

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

O1CCC2C(CC3C(C2)CCCC3)C1(C)C

InChI:

InChI=1/C15H26O/c1-15(2)14-10-12-6-4-3-5-11(12)9-13(14)7-8-16-15/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0571 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -4.74598	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.194693	Sterimol/B1: 2.21347	Sterimol/B2: 3.36348	Sterimol/B3: 3.96105
Sterimol/B4: 6.66283	Sterimol/L: 11.4716

Surface and Volume Properties
Accessible surface: 428.183	Positive charged surface: 347.703	Negative charged surface: 80.4806	Volume: 244.5
Hydrophobic surface: 388.907	Hydrophilic surface: 39.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.