MMsINC Database Search


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MMsINC code: MMs02412287

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

OC1CCC2C3C(C4C(CC3)=CCCC4)CCC12C

InChI:

InChI=1/C18H28O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-17,19H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7938 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -4.75962	SlogP: 4.3101	Reactive groups: 0

Topological Properties
Globularity: 0.105372	Sterimol/B1: 1.969	Sterimol/B2: 3.48598	Sterimol/B3: 4.70583
Sterimol/B4: 5.3865	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 476.937	Positive charged surface: 377.569	Negative charged surface: 99.3681	Volume: 282.5
Hydrophobic surface: 407.462	Hydrophilic surface: 69.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.