MMsINC Database Search


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MMsINC code: MMs03377889

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

OC1CCC2C3C(C4=C(CC(O)CC4)CC3)CCC12C

InChI:

InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3/t12-,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)=96.7489 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -2.91669	SlogP: 3.425	Reactive groups: 0

Topological Properties
Globularity: 0.0904537	Sterimol/B1: 1.969	Sterimol/B2: 3.62574	Sterimol/B3: 4.76252
Sterimol/B4: 5.05509	Sterimol/L: 14.7509

Surface and Volume Properties
Accessible surface: 489.057	Positive charged surface: 388.784	Negative charged surface: 100.273	Volume: 286.125
Hydrophobic surface: 377.566	Hydrophilic surface: 111.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.