MMsINC Database Search


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MMsINC code: MMs03230013

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C1CCC2C3C(C4CCCC4(CC3)C)CCC2=C1

InChI:

InChI=1/C18H26O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h11,14-17H,2-10H2,1H3/t14-,15-,16+,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5921 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.54731	SlogP: 4.5183	Reactive groups: 1

Topological Properties
Globularity: 0.167776	Sterimol/B1: 2.47005	Sterimol/B2: 3.40466	Sterimol/B3: 3.89344
Sterimol/B4: 6.17555	Sterimol/L: 12.3035

Surface and Volume Properties
Accessible surface: 460.768	Positive charged surface: 332.194	Negative charged surface: 128.574	Volume: 275.875
Hydrophobic surface: 396.356	Hydrophilic surface: 64.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.